benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate

C16H15N3O2 — CID 155513472

IUPACbenzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate
SMILESN#C[C@@H](NC(=O)OCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C16H15N3O2/c17-10-15(13-7-4-8-14(18)9-13)19-16(20)21-11-12-5-2-1-3-6-12/h1-9,15H,11,18H2,(H,19,20)/t15-/m1/s1
InChIKeyHFBSCIIKAQWYQB-OAHLLOKOSA-N
MW281.31 g/mol
LogP2.76
Rot. Bonds4

About benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate

benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate (PubChem CID 155513472) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate
PubChem CID155513472
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Namebenzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate
SMILESN#C[C@@H](NC(=O)OCc1ccccc1)c1cccc(N)c1
InChIInChI=1S/C16H15N3O2/c17-10-15(13-7-4-8-14(18)9-13)19-16(20)21-11-12-5-2-1-3-6-12/h1-9,15H,11,18H2,(H,19,20)/t15-/m1/s1
InChIKeyHFBSCIIKAQWYQB-OAHLLOKOSA-N
XLogP2.76
TPSA88.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate?
The IUPAC name of benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate (CID 155513472) is benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate.
What is the SMILES notation for benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate?
The canonical SMILES for benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate is N#C[C@@H](NC(=O)OCc1ccccc1)c1cccc(N)c1.
What is the InChIKey of benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate?
The InChIKey is HFBSCIIKAQWYQB-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-10-15(13-7-4-8-14(18)9-13)19-16(20)21-11-12-5-2-1-3-6-12/h1-9,15H,11,18H2,(H,19,20)/t15-/m1/s1.
What are the key properties of benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate?
benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate has a molecular weight of 281.31 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(S)-(3-aminophenyl)-cyanomethyl]carbamate is sourced from PubChem (CID 155513472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).