[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate

C18H22N4O6 — CID 101337948

IUPAC[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1CCCN1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H22N4O6/c1-11(23)28-17-14(16(25)20-17)19-15(24)13-8-5-9-22(13)21-18(26)27-10-12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-10H2,1H3,(H,19,24)(H,20,25)(H,21,26)/t13?,14-,17+/m1/s1
InChIKeyHZESZCWDCOINLC-ROFXEPAZSA-N
MW390.40 g/mol
LogP-0.20
Rot. Bonds6

About [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate

[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate (PubChem CID 101337948) has the molecular formula C18H22N4O6 and a molecular weight of 390.40 g/mol. Its IUPAC name is [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate.

Molecular Properties

Compound Name[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate
PubChem CID101337948
Molecular FormulaC18H22N4O6
Molecular Weight390.40 g/mol
Exact Mass390.15
IUPAC Name[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate
SMILESCC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1CCCN1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H22N4O6/c1-11(23)28-17-14(16(25)20-17)19-15(24)13-8-5-9-22(13)21-18(26)27-10-12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-10H2,1H3,(H,19,24)(H,20,25)(H,21,26)/t13?,14-,17+/m1/s1
InChIKeyHZESZCWDCOINLC-ROFXEPAZSA-N
XLogP-0.20
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 5-0.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate with MolForge

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Related Compounds

(2R)-1-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 91667012
benzyl 3-[(2-acetyloxy-4-oxoazetidin-3-yl)amino]-3-oxo-2-phenylpropanoate
CID 67719105
benzyl N-[(2R,3S)-2-methyl-4-oxoazetidin-3-yl]carbamate
CID 70415779
[(2S,3S)-3-[[(2S)-3-(3-deuteriothiophen-2-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-4-oxoazetidin-2-yl] acetate
CID 57011545
[(2S,3S)-4-oxo-3-[[(2S)-2-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoyl]amino]azetidin-2-yl] acetate
CID 18392500
benzyl N-(2-oxo-4-phenoxyazetidin-3-yl)carbamate
CID 54479778
benzyl N-[(2R,3R)-2-acetyl-4-oxoazetidin-3-yl]carbamate
CID 54247862
benzyl N-(2-acetyl-4-oxoazetidin-3-yl)carbamate
CID 54247861
benzyl N-[(2S)-1-methylpyrrolidine-2-carbonyl]carbamate
CID 90115821
[2,6-dioxo-5-(phenylmethoxycarbonylamino)piperidin-3-yl] acetate
CID 12047333
benzyl N-[(2R,3S)-2-(2-bromoethoxy)-4-oxoazetidin-3-yl]carbamate
CID 15858810
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate?
The IUPAC name of [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate (CID 101337948) is [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate.
What is the SMILES notation for [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate?
The canonical SMILES for [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate is CC(=O)O[C@@H]1NC(=O)[C@H]1NC(=O)C1CCCN1NC(=O)OCc1ccccc1.
What is the InChIKey of [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate?
The InChIKey is HZESZCWDCOINLC-ROFXEPAZSA-N. The full InChI is InChI=1S/C18H22N4O6/c1-11(23)28-17-14(16(25)20-17)19-15(24)13-8-5-9-22(13)21-18(26)27-10-12-6-3-2-4-7-12/h2-4,6-7,13-14,17H,5,8-10H2,1H3,(H,19,24)(H,20,25)(H,21,26)/t13?,14-,17+/m1/s1.
What are the key properties of [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate?
[(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate has a molecular weight of 390.40 g/mol, XLogP of -0.20, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-oxo-3-[[1-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]azetidin-2-yl] acetate is sourced from PubChem (CID 101337948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).