tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

C19H26N2O5 — CID 169118801

IUPACtert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H]1CC=O
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)21-11-9-15(16(21)10-12-22)20-17(23)25-13-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11,13H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyUVYSHIYSVWODPP-JKSUJKDBSA-N
MW362.43 g/mol
LogP2.88
Rot. Bonds5

About tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (PubChem CID 169118801) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
PubChem CID169118801
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Nametert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H]1CC=O
InChIInChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)21-11-9-15(16(21)10-12-22)20-17(23)25-13-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11,13H2,1-3H3,(H,20,23)/t15-,16+/m0/s1
InChIKeyUVYSHIYSVWODPP-JKSUJKDBSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(2-diazoacetyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 91185416
2-[(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-2-yl]acetic acid
CID 161203403
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(phenylmethoxycarbonylamino)piperidin-3-yl]acetic acid
CID 165498196
tert-butyl (2S,5R)-2-(2-oxoethyl)-5-(phenylmethoxycarbonylaminomethyl)pyrrolidine-1-carboxylate
CID 170677378
benzyl N-[(1S,2R,4R)-2-formyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 89152374
tert-butyl 3-methyl-2-[2-(phenylmethoxycarbonylamino)ethyl]azepane-1-carboxylate
CID 118488060
(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylic acid
CID 91321164
tert-butyl (3R,4S)-3-azido-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 131736927
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
tert-butyl 3-fluoro-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 83853939
tert-butyl (3R,4R)-3-ethyl-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 168786450

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate (CID 169118801) is tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)OCc2ccccc2)[C@H]1CC=O.
What is the InChIKey of tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
The InChIKey is UVYSHIYSVWODPP-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-19(2,3)26-18(24)21-11-9-15(16(21)10-12-22)20-17(23)25-13-14-7-5-4-6-8-14/h4-8,12,15-16H,9-11,13H2,1-3H3,(H,20,23)/t15-,16+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 169118801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).