(3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid

C18H23NO3 — CID 138032534

IUPAC(3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cc2ccc3c(c2)CCC3)CC[C@@H]1C(=O)O
InChIInChI=1S/C18H23NO3/c1-12-11-19(8-7-16(12)18(21)22)17(20)10-13-5-6-14-3-2-4-15(14)9-13/h5-6,9,12,16H,2-4,7-8,10-11H2,1H3,(H,21,22)/t12-,16+/m1/s1
InChIKeyWTCBCUQWGGBSHI-WBMJQRKESA-N
MW301.39 g/mol
LogP2.29
Rot. Bonds3

About (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid

(3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid (PubChem CID 138032534) has the molecular formula C18H23NO3 and a molecular weight of 301.39 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid
PubChem CID138032534
Molecular FormulaC18H23NO3
Molecular Weight301.39 g/mol
Exact Mass301.17
IUPAC Name(3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid
SMILESC[C@@H]1CN(C(=O)Cc2ccc3c(c2)CCC3)CC[C@@H]1C(=O)O
InChIInChI=1S/C18H23NO3/c1-12-11-19(8-7-16(12)18(21)22)17(20)10-13-5-6-14-3-2-4-15(14)9-13/h5-6,9,12,16H,2-4,7-8,10-11H2,1H3,(H,21,22)/t12-,16+/m1/s1
InChIKeyWTCBCUQWGGBSHI-WBMJQRKESA-N
XLogP2.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-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

Related Compounds

2-(2,3-dihydro-1H-inden-5-yl)-1-(3-methylpiperidin-1-yl)ethanone
CID 110767307
methyl 1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]pyrrolidine-3-carboxylate
CID 112733683
2-(2,3-dihydro-1H-inden-5-yl)-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775126
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 115746612
2-[1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]piperidin-4-yl]acetic acid
CID 119178784
2-(2,3-dihydro-1H-inden-5-yl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81208855
2-(2,3-dihydro-1H-inden-5-yl)-1-[2-(hydroxymethyl)-6-methylmorpholin-4-yl]ethanone
CID 102934648
2-(2,3-dihydro-1H-inden-5-yl)-1-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]ethanone
CID 96514421
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239484
1-[(3R)-3-(5-methyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 124998813
1-[4-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 110801525
1-piperazin-1-yl-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
CID 82132544

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid (CID 138032534) is (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid is C[C@@H]1CN(C(=O)Cc2ccc3c(c2)CCC3)CC[C@@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid?
The InChIKey is WTCBCUQWGGBSHI-WBMJQRKESA-N. The full InChI is InChI=1S/C18H23NO3/c1-12-11-19(8-7-16(12)18(21)22)17(20)10-13-5-6-14-3-2-4-15(14)9-13/h5-6,9,12,16H,2-4,7-8,10-11H2,1H3,(H,21,22)/t12-,16+/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid?
(3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid has a molecular weight of 301.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,3-dihydro-1H-inden-5-yl)acetyl]-3-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 138032534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).