3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid

C15H18ClNO2 — CID 167783663

IUPAC3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(N[C@H]2CCc3cc(Cl)ccc32)C1
InChIInChI=1S/C15H18ClNO2/c1-15(14(18)19)7-11(8-15)17-13-5-2-9-6-10(16)3-4-12(9)13/h3-4,6,11,13,17H,2,5,7-8H2,1H3,(H,18,19)/t11?,13-,15?/m0/s1
InChIKeyHSSZUWNWSFBNCM-QRJNDHJOSA-N
MW279.77 g/mol
LogP3.17
Rot. Bonds3

About 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid

3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid (PubChem CID 167783663) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid
PubChem CID167783663
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Name3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(N[C@H]2CCc3cc(Cl)ccc32)C1
InChIInChI=1S/C15H18ClNO2/c1-15(14(18)19)7-11(8-15)17-13-5-2-9-6-10(16)3-4-12(9)13/h3-4,6,11,13,17H,2,5,7-8H2,1H3,(H,18,19)/t11?,13-,15?/m0/s1
InChIKeyHSSZUWNWSFBNCM-QRJNDHJOSA-N
XLogP3.17
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid (CID 167783663) is 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(N[C@H]2CCc3cc(Cl)ccc32)C1.
What is the InChIKey of 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is HSSZUWNWSFBNCM-QRJNDHJOSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-15(14(18)19)7-11(8-15)17-13-5-2-9-6-10(16)3-4-12(9)13/h3-4,6,11,13,17H,2,5,7-8H2,1H3,(H,18,19)/t11?,13-,15?/m0/s1.
What are the key properties of 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid?
3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 279.77 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 167783663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).