(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate

C16H23NO3 — CID 61304508

IUPAC(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
SMILESCOc1ccc(COC(=O)C2(N)CCCCCC2)cc1
InChIInChI=1S/C16H23NO3/c1-19-14-8-6-13(7-9-14)12-20-15(18)16(17)10-4-2-3-5-11-16/h6-9H,2-5,10-12,17H2,1H3
InChIKeyDMZLGIRIPNVSIB-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.79
Rot. Bonds4

About (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate

(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate (PubChem CID 61304508) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
PubChem CID61304508
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate
SMILESCOc1ccc(COC(=O)C2(N)CCCCCC2)cc1
InChIInChI=1S/C16H23NO3/c1-19-14-8-6-13(7-9-14)12-20-15(18)16(17)10-4-2-3-5-11-16/h6-9H,2-5,10-12,17H2,1H3
InChIKeyDMZLGIRIPNVSIB-UHFFFAOYSA-N
XLogP2.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)methyl 4-aminooxane-4-carboxylate
CID 115292702
(4-methoxyphenyl)methyl 2-(1-aminocyclohexyl)acetate
CID 64701200
(4-methoxyphenyl)methyl 1-formylcyclopentane-1-carboxylate
CID 18404452
1-amino-N-[3-[(4-methoxyphenyl)methoxy]propyl]cyclohexane-1-carboxamide
CID 119316937
[4-[(1-hydroxycyclohexanecarbonyl)oxymethyl]phenyl]methyl 1-hydroxycyclohexane-1-carboxylate
CID 46574800
1-amino-N-[(4-methoxyphenyl)methyl]-N-methylcyclopentane-1-carboxamide
CID 54869116
1-[(4-methoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 69475295
(3-chlorophenyl)methyl 1-aminocycloheptane-1-carboxylate
CID 65127010
(3,4-dinitrophenyl)methyl 1-aminocyclohexane-1-carboxylate
CID 87352659
(4-methoxyphenyl)methoxymethanethioic S-acid
CID 139442271
(4-methoxyphenyl)methyl silylformate
CID 123289214
1-amino-N-[3-(4-methoxyphenoxy)propyl]cyclohexane-1-carboxamide
CID 119302836

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate (CID 61304508) is (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate is COc1ccc(COC(=O)C2(N)CCCCCC2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate?
The InChIKey is DMZLGIRIPNVSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-19-14-8-6-13(7-9-14)12-20-15(18)16(17)10-4-2-3-5-11-16/h6-9H,2-5,10-12,17H2,1H3.
What are the key properties of (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate?
(4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate has a molecular weight of 277.36 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 1-aminocycloheptane-1-carboxylate is sourced from PubChem (CID 61304508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).