2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid

C20H31NO2 — CID 68914356

IUPAC2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid
SMILESCC(C)C(N)(CC1CCCC1(C(=O)O)c1ccccc1)C(C)C
InChIInChI=1S/C20H31NO2/c1-14(2)20(21,15(3)4)13-17-11-8-12-19(17,18(22)23)16-9-6-5-7-10-16/h5-7,9-10,14-15,17H,8,11-13,21H2,1-4H3,(H,22,23)
InChIKeyLHWNSWHHLMXXKQ-UHFFFAOYSA-N
MW317.47 g/mol
LogP4.21
Rot. Bonds6

About 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid

2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid (PubChem CID 68914356) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid
PubChem CID68914356
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid
SMILESCC(C)C(N)(CC1CCCC1(C(=O)O)c1ccccc1)C(C)C
InChIInChI=1S/C20H31NO2/c1-14(2)20(21,15(3)4)13-17-11-8-12-19(17,18(22)23)16-9-6-5-7-10-16/h5-7,9-10,14-15,17H,8,11-13,21H2,1-4H3,(H,22,23)
InChIKeyLHWNSWHHLMXXKQ-UHFFFAOYSA-N
XLogP4.21
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(hydroxymethyl)-1-phenylcyclohexane-1-carboxylic acid
CID 175258328
2-[1-[3-(aminomethyl)pentan-3-yloxy]ethyl]-1-phenylcyclopentane-1-carboxylic acid
CID 70149552
2-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylcyclopentane-1-carboxylic acid
CID 67252878
2-[2-[di(propan-2-yl)amino]ethyl]-4-oxo-1-phenylcyclohexane-1-carboxylic acid
CID 67613086
ethyl 2-[di(propan-2-yl)amino]-1-phenylcyclopentane-1-carboxylate;hydrochloride
CID 70344670
cis-(1S,2R)-2-(hydroxymethyl)-1-phenylcyclopropane-1-carboxylic acid
CID 10954383
ethyl 2-(methylamino)-1-phenylcyclohexane-1-carboxylate
CID 91750699
cis-(1S,2R)-2-[(1R)-1-aminoethyl]-N,N-diethyl-1-phenylcyclopropane-1-carboxamide
CID 11032641
cis-(1R,2S)-2-amino-1-phenylcyclopentan-1-ol
CID 92978161
2-fluoro-1-phenylcyclohexane-1-carboxamide
CID 68810873
(1R,2R,4S)-2-phenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 93484070
1-amino-2-[2-(N,2-dimethylanilino)ethyl]cyclopentane-1-carboxylic acid
CID 79564083

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid?
The IUPAC name of 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid (CID 68914356) is 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid?
The canonical SMILES for 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid is CC(C)C(N)(CC1CCCC1(C(=O)O)c1ccccc1)C(C)C.
What is the InChIKey of 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid?
The InChIKey is LHWNSWHHLMXXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-14(2)20(21,15(3)4)13-17-11-8-12-19(17,18(22)23)16-9-6-5-7-10-16/h5-7,9-10,14-15,17H,8,11-13,21H2,1-4H3,(H,22,23).
What are the key properties of 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid?
2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid has a molecular weight of 317.47 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-3-methyl-2-propan-2-ylbutyl)-1-phenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68914356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).