tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate

C24H33N3O5 — CID 67559840

IUPACtert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1CC[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O5/c1-17-15-20(25-22(29)31-16-18-9-6-5-7-10-18)21(28)26(17)14-12-19-11-8-13-27(19)23(30)32-24(2,3)4/h5-11,17,19-20H,12-16H2,1-4H3,(H,25,29)/t17?,19-,20-/m0/s1
InChIKeyIFADTOOSBVSQEX-MFUMQWNRSA-N
MW443.54 g/mol
LogP3.47
Rot. Bonds6

About tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate

tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate (PubChem CID 67559840) has the molecular formula C24H33N3O5 and a molecular weight of 443.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate
PubChem CID67559840
Molecular FormulaC24H33N3O5
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Nametert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate
SMILESCC1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1CC[C@@H]1C=CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O5/c1-17-15-20(25-22(29)31-16-18-9-6-5-7-10-18)21(28)26(17)14-12-19-11-8-13-27(19)23(30)32-24(2,3)4/h5-11,17,19-20H,12-16H2,1-4H3,(H,25,29)/t17?,19-,20-/m0/s1
InChIKeyIFADTOOSBVSQEX-MFUMQWNRSA-N
XLogP3.47
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl 5-(phenylmethoxycarbonylamino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 77410972
tert-butyl (2S,3S)-2-phenyl-3-phenylmethoxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 42599926
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403
tert-butyl (1R,2S)-7-oxo-2-(phenylmethoxycarbonylamino)-6-azabicyclo[3.2.1]octane-6-carboxylate
CID 86620208
benzyl N-[(4S,5R)-1-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopiperidin-4-yl]carbamate
CID 67505125
tert-butyl 2,2-dimethyl-5-oxo-4-[(2-phenylmethoxycarbonylhydrazinyl)methyl]pyrrolidine-1-carboxylate
CID 171512735
tert-butyl (2S)-2-[[(Z)-3-methyl-1-oxo-1-phenylmethoxypent-2-en-2-yl]carbamoyl]-2,5-dihydropyrrole-1-carboxylate
CID 100937540
tert-butyl (2S,4R,6R)-2-(4-methylphenyl)-4,6-bis(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 134940263
tert-butyl (4R)-2-oxo-4-(phenylmethoxycarbonylamino)-1,3-oxazolidine-3-carboxylate
CID 10759288
tert-butyl 4-oxo-2-[2-(phenylmethoxycarbonylamino)ethyl]pyrrolidine-1-carboxylate
CID 67506180
tert-butyl (4S)-4-(phenylmethoxycarbonylamino)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 163342101

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate (CID 67559840) is tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate is CC1C[C@H](NC(=O)OCc2ccccc2)C(=O)N1CC[C@@H]1C=CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is IFADTOOSBVSQEX-MFUMQWNRSA-N. The full InChI is InChI=1S/C24H33N3O5/c1-17-15-20(25-22(29)31-16-18-9-6-5-7-10-18)21(28)26(17)14-12-19-11-8-13-27(19)23(30)32-24(2,3)4/h5-11,17,19-20H,12-16H2,1-4H3,(H,25,29)/t17?,19-,20-/m0/s1.
What are the key properties of tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate?
tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 443.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[2-[(3S)-5-methyl-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]ethyl]-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 67559840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).