benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate

C16H21N3O2 — CID 69098401

IUPACbenzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate
SMILESC/N=C/C1=C(N)CCC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-18-10-13-14(17)8-5-9-15(13)19-16(20)21-11-12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9,11,17H2,1H3,(H,19,20)/b18-10+/t15-/m1/s1
InChIKeyYVKNNKJMWFFMTH-BFERYNQYSA-N
MW287.36 g/mol
LogP2.38
Rot. Bonds4

About benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate

benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate (PubChem CID 69098401) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate
PubChem CID69098401
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Namebenzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate
SMILESC/N=C/C1=C(N)CCC[C@H]1NC(=O)OCc1ccccc1
InChIInChI=1S/C16H21N3O2/c1-18-10-13-14(17)8-5-9-15(13)19-16(20)21-11-12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9,11,17H2,1H3,(H,19,20)/b18-10+/t15-/m1/s1
InChIKeyYVKNNKJMWFFMTH-BFERYNQYSA-N
XLogP2.38
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate?
The IUPAC name of benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate (CID 69098401) is benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate.
What is the SMILES notation for benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate?
The canonical SMILES for benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate is C/N=C/C1=C(N)CCC[C@H]1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate?
The InChIKey is YVKNNKJMWFFMTH-BFERYNQYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-18-10-13-14(17)8-5-9-15(13)19-16(20)21-11-12-6-3-2-4-7-12/h2-4,6-7,10,15H,5,8-9,11,17H2,1H3,(H,19,20)/b18-10+/t15-/m1/s1.
What are the key properties of benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate?
benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate has a molecular weight of 287.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1R)-3-amino-2-(methyliminomethyl)cyclohex-2-en-1-yl]carbamate is sourced from PubChem (CID 69098401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).