(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid

C18H24N2O3 — CID 126450015

IUPAC(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCCN2Cc3ccccc3C2)C1
InChIInChI=1S/C18H24N2O3/c21-17(20-10-3-7-16(13-20)18(22)23)8-4-9-19-11-14-5-1-2-6-15(14)12-19/h1-2,5-6,16H,3-4,7-13H2,(H,22,23)/t16-/m0/s1
InChIKeyGGCVXWKPSBVSHG-INIZCTEOSA-N
MW316.40 g/mol
LogP2.11
Rot. Bonds5

About (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid

(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid (PubChem CID 126450015) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
PubChem CID126450015
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CCCN2Cc3ccccc3C2)C1
InChIInChI=1S/C18H24N2O3/c21-17(20-10-3-7-16(13-20)18(22)23)8-4-9-19-11-14-5-1-2-6-15(14)12-19/h1-2,5-6,16H,3-4,7-13H2,(H,22,23)/t16-/m0/s1
InChIKeyGGCVXWKPSBVSHG-INIZCTEOSA-N
XLogP2.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-phenylbutanoyl)piperidine-3-carboxylic acid
CID 43119516
1-[4-(5-phenyltetrazol-2-yl)butanoyl]piperidine-3-carboxylic acid
CID 119167482
(3R)-1-[3-(10,12-dihydrobenzo[b][1,5]benzoxazocin-11-yl)propyl]piperidine-3-carboxylic acid
CID 22880169
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
4-(1,3-dihydroisoindol-2-yl)-1-[(3R)-3-(4-fluoroanilino)piperidin-1-yl]butan-1-one
CID 25488493
2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 119071390
1-(4-carboxybutanoyl)piperidine-3-carboxylic acid
CID 54794401
4-(1,3-dihydroisoindol-2-yl)-1-[(3S)-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]butan-1-one
CID 99974370
(3R)-1-[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)propyl]piperidine-3-carboxylic acid;hydrochloride
CID 70299237
(3R)-1-[4-(2-fluorophenoxy)butanoyl]piperidine-3-carboxylic acid
CID 124576580
(3S)-1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 119174002
1-[2-(1,2,3,4-tetrahydronaphthalen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 84588598

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid (CID 126450015) is (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CCCN2Cc3ccccc3C2)C1.
What is the InChIKey of (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid?
The InChIKey is GGCVXWKPSBVSHG-INIZCTEOSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17(20-10-3-7-16(13-20)18(22)23)8-4-9-19-11-14-5-1-2-6-15(14)12-19/h1-2,5-6,16H,3-4,7-13H2,(H,22,23)/t16-/m0/s1.
What are the key properties of (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid?
(3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid has a molecular weight of 316.40 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 126450015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).