trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid

C14H19NO2 — CID 34176616

IUPACtrans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)CCCCC[C@H]1c1ccccc1
InChIInChI=1S/C14H19NO2/c15-14(13(16)17)10-6-2-5-9-12(14)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10,15H2,(H,16,17)/t12-,14+/m0/s1
InChIKeyHOMJXBBZJQKYIN-GXTWGEPZSA-N
MW233.31 g/mol
LogP2.52
Rot. Bonds2

About trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid

trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid (PubChem CID 34176616) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
PubChem CID34176616
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Nametrans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid
SMILESN[C@]1(C(=O)O)CCCCC[C@H]1c1ccccc1
InChIInChI=1S/C14H19NO2/c15-14(13(16)17)10-6-2-5-9-12(14)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10,15H2,(H,16,17)/t12-,14+/m0/s1
InChIKeyHOMJXBBZJQKYIN-GXTWGEPZSA-N
XLogP2.52
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-amino-2-phenylcyclobutane-1-carboxylic acid
CID 155893335
trans-(1R,3R)-1-amino-2,2-dideuterio-3-phenylcyclopropane-1-carboxylic acid
CID 10536660
1-hydroxy-2-phenylcyclohexane-1-sulfonic acid
CID 103574511
1-amino-2-(1H-indol-3-yl)cyclohexane-1-carboxylic acid
CID 91316564
1-amino-2-(2-methylphenyl)cyclopentane-1-carboxylic acid
CID 171740724
1-amino-2-phenylmethoxycarbonylcyclodecane-1-carboxylic acid
CID 170988150
trans-(1R,2S)-1-amino-2-benzamidocyclohexane-1-carboxylic acid
CID 101215787
2-[(1S,2S)-1-hydroxy-2-phenylcyclohexyl]acetic acid
CID 40501081
2-phenyl-1-(2,2,2-trifluoroethylamino)cyclohexane-1-carboxylic acid
CID 105401946
1-[acetyl(methyl)amino]-2-phenylcyclohexane-1-carboxylic acid
CID 105401973
1-(cyclopropylamino)-2-phenylcyclohexane-1-carboxamide
CID 105401815
1-(3-cycloheptylphenyl)cyclopropane-1-carboxylic acid
CID 117399711

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid?
The IUPAC name of trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid (CID 34176616) is trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid is N[C@]1(C(=O)O)CCCCC[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid?
The InChIKey is HOMJXBBZJQKYIN-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H19NO2/c15-14(13(16)17)10-6-2-5-9-12(14)11-7-3-1-4-8-11/h1,3-4,7-8,12H,2,5-6,9-10,15H2,(H,16,17)/t12-,14+/m0/s1.
What are the key properties of trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid?
trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid has a molecular weight of 233.31 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2S)-1-amino-2-phenylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 34176616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).