benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate

C17H23N3O4 — CID 44520483

IUPACbenzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)[C@]1(C)CCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23N3O4/c1-12(14(21)20-10-9-17(20,2)15(22)18-3)19-16(23)24-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,22)(H,19,23)/t12-,17-/m0/s1
InChIKeyCQEDFUMRAVCKQL-SJCJKPOMSA-N
MW333.39 g/mol
LogP1.04
Rot. Bonds5

About benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 44520483) has the molecular formula C17H23N3O4 and a molecular weight of 333.39 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID44520483
Molecular FormulaC17H23N3O4
Molecular Weight333.39 g/mol
Exact Mass333.17
IUPAC Namebenzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCNC(=O)[C@]1(C)CCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C17H23N3O4/c1-12(14(21)20-10-9-17(20,2)15(22)18-3)19-16(23)24-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,22)(H,19,23)/t12-,17-/m0/s1
InChIKeyCQEDFUMRAVCKQL-SJCJKPOMSA-N
XLogP1.04
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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benzyl N-[(2S)-1-oxo-1-[16-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]propan-2-yl]carbamate
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benzyl N-(3-oxobutan-2-yl)carbamate
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benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
pyrrolidin-1-yl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 67865153
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
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methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl N-[(2R)-1-[(2S)-2-formylpyrrolidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 131632935
benzyl N-[(2S)-1-oxo-1-[4-[4-(2-oxopropyl)phenyl]piperazin-1-yl]propan-2-yl]carbamate
CID 89449308

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 44520483) is benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate is CNC(=O)[C@]1(C)CCN1C(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is CQEDFUMRAVCKQL-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H23N3O4/c1-12(14(21)20-10-9-17(20,2)15(22)18-3)19-16(23)24-11-13-7-5-4-6-8-13/h4-8,12H,9-11H2,1-3H3,(H,18,22)(H,19,23)/t12-,17-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 333.39 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(2S)-2-methyl-2-(methylcarbamoyl)azetidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 44520483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).