1-phenylethyl 1-aminocycloheptane-1-carboxylate

C16H23NO2 — CID 61279460

IUPAC1-phenylethyl 1-aminocycloheptane-1-carboxylate
SMILESCC(OC(=O)C1(N)CCCCCC1)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-13(14-9-5-4-6-10-14)19-15(18)16(17)11-7-2-3-8-12-16/h4-6,9-10,13H,2-3,7-8,11-12,17H2,1H3
InChIKeyWOJHWBHFVRVNTF-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.34
Rot. Bonds3

About 1-phenylethyl 1-aminocycloheptane-1-carboxylate

1-phenylethyl 1-aminocycloheptane-1-carboxylate (PubChem CID 61279460) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-phenylethyl 1-aminocycloheptane-1-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 1-aminocycloheptane-1-carboxylate
PubChem CID61279460
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-phenylethyl 1-aminocycloheptane-1-carboxylate
SMILESCC(OC(=O)C1(N)CCCCCC1)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-13(14-9-5-4-6-10-14)19-15(18)16(17)11-7-2-3-8-12-16/h4-6,9-10,13H,2-3,7-8,11-12,17H2,1H3
InChIKeyWOJHWBHFVRVNTF-UHFFFAOYSA-N
XLogP3.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142
phenyl 1-aminocyclopentane-1-carboxylate
CID 45089706
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
4-methylpentan-2-yl 1-aminocycloheptane-1-carboxylate
CID 61279429
[(1R)-1-phenylethyl] acetate;[(1S)-1-phenylethyl] acetate
CID 76968517
1-amino-N-[(1S)-1-phenylethyl]cyclobutane-1-carboxamide
CID 81169221
[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
1-amino-N-benzhydrylcyclopentane-1-carboxamide
CID 97030389
1-phenylethyl benzoate
CID 174857426
1-amino-N-[2-(dimethylamino)-2-phenylethyl]cyclohexane-1-carboxamide
CID 61250903

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 1-aminocycloheptane-1-carboxylate?
The IUPAC name of 1-phenylethyl 1-aminocycloheptane-1-carboxylate (CID 61279460) is 1-phenylethyl 1-aminocycloheptane-1-carboxylate.
What is the SMILES notation for 1-phenylethyl 1-aminocycloheptane-1-carboxylate?
The canonical SMILES for 1-phenylethyl 1-aminocycloheptane-1-carboxylate is CC(OC(=O)C1(N)CCCCCC1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 1-aminocycloheptane-1-carboxylate?
The InChIKey is WOJHWBHFVRVNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13(14-9-5-4-6-10-14)19-15(18)16(17)11-7-2-3-8-12-16/h4-6,9-10,13H,2-3,7-8,11-12,17H2,1H3.
What are the key properties of 1-phenylethyl 1-aminocycloheptane-1-carboxylate?
1-phenylethyl 1-aminocycloheptane-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 1-aminocycloheptane-1-carboxylate is sourced from PubChem (CID 61279460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).