2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid

C13H25NO2 — CID 71036931

IUPAC2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid
SMILESCC(C)(C)CCN[C@H]1CC[C@@H](CC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-13(2,3)6-7-14-11-5-4-10(8-11)9-12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyVDWRZOPMUCWRNP-MNOVXSKESA-N
MW227.35 g/mol
LogP2.66
Rot. Bonds5

About 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid

2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid (PubChem CID 71036931) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid
PubChem CID71036931
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid
SMILESCC(C)(C)CCN[C@H]1CC[C@@H](CC(=O)O)C1
InChIInChI=1S/C13H25NO2/c1-13(2,3)6-7-14-11-5-4-10(8-11)9-12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16)/t10-,11+/m1/s1
InChIKeyVDWRZOPMUCWRNP-MNOVXSKESA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid?
The IUPAC name of 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid (CID 71036931) is 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid?
The canonical SMILES for 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid is CC(C)(C)CCN[C@H]1CC[C@@H](CC(=O)O)C1.
What is the InChIKey of 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid?
The InChIKey is VDWRZOPMUCWRNP-MNOVXSKESA-N. The full InChI is InChI=1S/C13H25NO2/c1-13(2,3)6-7-14-11-5-4-10(8-11)9-12(15)16/h10-11,14H,4-9H2,1-3H3,(H,15,16)/t10-,11+/m1/s1.
What are the key properties of 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid?
2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid has a molecular weight of 227.35 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-(3,3-dimethylbutylamino)cyclopentyl]acetic acid is sourced from PubChem (CID 71036931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).