benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate

C13H18N2O4 — CID 73292966

IUPACbenzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
SMILESCON(C)[13C](=O)[13C@H]([13CH3])[15NH]C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(12(16)15(2)18-3)14-13(17)19-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,14,17)/t10-/m0/s1/i1+1,10+1,12+1,14+1
InChIKeyJJWLCBIYQXRMNO-NCRHDSBQSA-N
MW270.27 g/mol
LogP1.32
Rot. Bonds5

About benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate

benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate (PubChem CID 73292966) has the molecular formula C13H18N2O4 and a molecular weight of 270.27 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
PubChem CID73292966
Molecular FormulaC13H18N2O4
Molecular Weight270.27 g/mol
Exact Mass270.13
IUPAC Namebenzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate
SMILESCON(C)[13C](=O)[13C@H]([13CH3])[15NH]C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O4/c1-10(12(16)15(2)18-3)14-13(17)19-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,14,17)/t10-/m0/s1/i1+1,10+1,12+1,14+1
InChIKeyJJWLCBIYQXRMNO-NCRHDSBQSA-N
XLogP1.32
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-[methoxy(methyl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10469699
4-[methoxy(methyl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 22134570
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
benzyl N-[(2R)-1-[methyl(3-phenylpropyl)amino]-1-oxopropan-2-yl]carbamate
CID 10360786
methyl (3R)-2-oxo-3-(phenylmethoxycarbonylamino)butanoate
CID 58773464
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl (3R)-4-[methoxy(methyl)amino]-3-methyl-4-oxobutanoate
CID 58120009
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
9H-fluoren-9-ylmethyl N-[1-[methoxy(methyl)amino]-1-oxopropan-2-yl]carbamate
CID 15549270
methyl (2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoate
CID 11312025

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate (CID 73292966) is benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate is CON(C)[13C](=O)[13C@H]([13CH3])[15NH]C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate?
The InChIKey is JJWLCBIYQXRMNO-NCRHDSBQSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-10(12(16)15(2)18-3)14-13(17)19-9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,14,17)/t10-/m0/s1/i1+1,10+1,12+1,14+1.
What are the key properties of benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate?
benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate has a molecular weight of 270.27 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxo(1,2,3-13C3)propan-2-yl]carbamate is sourced from PubChem (CID 73292966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).