benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate

C13H18N2O3 — CID 172684690

IUPACbenzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate
SMILESC[C@@H]1OCC[C@@H]1N(N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-10-12(7-8-17-10)15(14)13(16)18-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3/t10-,12-/m0/s1
InChIKeyAWKSEWVQYIVDKM-JQWIXIFHSA-N
MW250.30 g/mol
LogP1.68
Rot. Bonds3

About benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate

benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate (PubChem CID 172684690) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate
PubChem CID172684690
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namebenzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate
SMILESC[C@@H]1OCC[C@@H]1N(N)C(=O)OCc1ccccc1
InChIInChI=1S/C13H18N2O3/c1-10-12(7-8-17-10)15(14)13(16)18-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3/t10-,12-/m0/s1
InChIKeyAWKSEWVQYIVDKM-JQWIXIFHSA-N
XLogP1.68
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-ethyl-N-[[(2R)-oxiran-2-yl]methyl]carbamate
CID 88573099
benzyl 2-methyl-3-(2-methyloxolan-3-yl)sulfinylpropanoate
CID 107753081
benzyl N-methyl-N-(oxan-4-ylmethyl)carbamate
CID 110752436
benzyl 2-(3-methyloxolan-2-yl)propanoate
CID 166754558
benzyl N,N-dimethylcarbamate
CID 12963450
benzyl N-cyclopropyloxy-N-methylcarbamate
CID 169312845
benzyl N-acetyl-N-aminocarbamate
CID 67604274
2-[methyl(phenylmethoxycarbonyl)amino]-2-(oxolan-2-yl)acetic acid
CID 82839614
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
benzyl N-(2-methylcyclopropyl)-N-(1-methylpiperidin-4-yl)carbamate
CID 142021413
3-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82739387
benzyl N-(4-methylcyclohexyl)-N-phenylcarbamate
CID 71093991

Frequently Asked Questions

What is the IUPAC name of benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate?
The IUPAC name of benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate (CID 172684690) is benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate.
What is the SMILES notation for benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate?
The canonical SMILES for benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate is C[C@@H]1OCC[C@@H]1N(N)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate?
The InChIKey is AWKSEWVQYIVDKM-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-12(7-8-17-10)15(14)13(16)18-9-11-5-3-2-4-6-11/h2-6,10,12H,7-9,14H2,1H3/t10-,12-/m0/s1.
What are the key properties of benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate?
benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate has a molecular weight of 250.30 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-amino-N-[(2S,3S)-2-methyloxolan-3-yl]carbamate is sourced from PubChem (CID 172684690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).