(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate

C15H20ClNO2 — CID 65127010

IUPAC(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
SMILESNC1(C(=O)OCc2cccc(Cl)c2)CCCCCC1
InChIInChI=1S/C15H20ClNO2/c16-13-7-5-6-12(10-13)11-19-14(18)15(17)8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11,17H2
InChIKeyKEGLJWPSFVMBER-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.43
Rot. Bonds3

About (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate

(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate (PubChem CID 65127010) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
PubChem CID65127010
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
SMILESNC1(C(=O)OCc2cccc(Cl)c2)CCCCCC1
InChIInChI=1S/C15H20ClNO2/c16-13-7-5-6-12(10-13)11-19-14(18)15(17)8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11,17H2
InChIKeyKEGLJWPSFVMBER-UHFFFAOYSA-N
XLogP3.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-chlorophenyl)methyl 2-(1-aminocyclopentyl)acetate
CID 65127171
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
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CID 106983587
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 61304508
(2-chlorophenyl)methyl 1-aminocyclopentane-1-carboxylate
CID 61278448
(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate
CID 87352659
(3-bromophenyl)methyl 4-aminooxane-4-carboxylate
CID 82824547
(1-aminocyclopentyl)-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 119832653
(3-bromophenyl)methyl 1-amino-4-methylcyclohexane-1-carboxylate
CID 82824551
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599
1-[(3-chlorophenyl)methyl]cycloheptan-1-ol
CID 60797404
(3-chlorophenyl)methyl 2-(1-aminocyclobutyl)-1H-imidazole-5-carboxylate
CID 65127477

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate (CID 65127010) is (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate is NC1(C(=O)OCc2cccc(Cl)c2)CCCCCC1.
What is the InChIKey of (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate?
The InChIKey is KEGLJWPSFVMBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c16-13-7-5-6-12(10-13)11-19-14(18)15(17)8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11,17H2.
What are the key properties of (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate?
(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate has a molecular weight of 281.78 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate is sourced from PubChem (CID 65127010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).