tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid

C42H53N5O11 — CID 158921953

IUPACtert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)Nc2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C24H29N3O5.C18H24N2O6/c1-24(2,3)32-23(30)27-14-19(21(28)25-18-12-8-5-9-13-18)20(15-27)26-22(29)31-16-17-10-6-4-7-11-17;1-18(2,3)26-17(24)20-9-13(15(21)22)14(10-20)19-16(23)25-11-12-7-5-4-6-8-12/h4-13,19-20H,14-16H2,1-3H3,(H,25,28)(H,26,29);4-8,13-14H,9-11H2,1-3H3,(H,19,23)(H,21,22)/t19-,20-;13-,14-/m11/s1
InChIKeyJHYCEFITXVXPPI-LXAZISJASA-N
MW803.91 g/mol
LogP6.02
Rot. Bonds9

About tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid

tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid (PubChem CID 158921953) has the molecular formula C42H53N5O11 and a molecular weight of 803.91 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
PubChem CID158921953
Molecular FormulaC42H53N5O11
Molecular Weight803.91 g/mol
Exact Mass803.37
IUPAC Nametert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)Nc2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1
InChIInChI=1S/C24H29N3O5.C18H24N2O6/c1-24(2,3)32-23(30)27-14-19(21(28)25-18-12-8-5-9-13-18)20(15-27)26-22(29)31-16-17-10-6-4-7-11-17;1-18(2,3)26-17(24)20-9-13(15(21)22)14(10-20)19-16(23)25-11-12-7-5-4-6-8-12/h4-13,19-20H,14-16H2,1-3H3,(H,25,28)(H,26,29);4-8,13-14H,9-11H2,1-3H3,(H,19,23)(H,21,22)/t19-,20-;13-,14-/m11/s1
InChIKeyJHYCEFITXVXPPI-LXAZISJASA-N
XLogP6.02
TPSA202.14 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.91
LogP ≤ 56.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 3-O-ethyl (3S,4R)-4-(phenylmethoxycarbonylamino)pyrrolidine-1,3-dicarboxylate
CID 66714961
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl (5R)-4-fluoro-3-hydroxy-5-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175542980
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 23397551
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
tert-butyl (3S,4S)-3-hydroxy-4-[(2-oxo-2-phenylmethoxyethyl)amino]pyrrolidine-1-carboxylate
CID 146382599
benzyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 59254368
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate;ethane
CID 90773758
4-O-benzyl 1-O,3-O-ditert-butyl (3R,4R)-pyrrolidine-1,3,4-tricarboxylate
CID 59066098

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
The IUPAC name of tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid (CID 158921953) is tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
The canonical SMILES for tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)Nc2ccccc2)C1.CC(C)(C)OC(=O)N1C[C@@H](NC(=O)OCc2ccccc2)[C@H](C(=O)O)C1.
What is the InChIKey of tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
The InChIKey is JHYCEFITXVXPPI-LXAZISJASA-N. The full InChI is InChI=1S/C24H29N3O5.C18H24N2O6/c1-24(2,3)32-23(30)27-14-19(21(28)25-18-12-8-5-9-13-18)20(15-27)26-22(29)31-16-17-10-6-4-7-11-17;1-18(2,3)26-17(24)20-9-13(15(21)22)14(10-20)19-16(23)25-11-12-7-5-4-6-8-12/h4-13,19-20H,14-16H2,1-3H3,(H,25,28)(H,26,29);4-8,13-14H,9-11H2,1-3H3,(H,19,23)(H,21,22)/t19-,20-;13-,14-/m11/s1.
What are the key properties of tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid?
tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid has a molecular weight of 803.91 g/mol, XLogP of 6.02, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(phenylcarbamoyl)-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate;(3R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 158921953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).