(3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid

C18H27N3O3 — CID 97157036

IUPAC(3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(c2nc(C)nc3c2CCC3)C1
InChIInChI=1S/C18H27N3O3/c1-13-19-15-7-3-6-14(15)16(20-13)21-10-4-8-18(12-21,17(22)23)9-5-11-24-2/h3-12H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyGIYAQIKAUZXMAE-SFHVURJKSA-N
MW333.43 g/mol
LogP2.37
Rot. Bonds6

About (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid

(3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 97157036) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID97157036
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(c2nc(C)nc3c2CCC3)C1
InChIInChI=1S/C18H27N3O3/c1-13-19-15-7-3-6-14(15)16(20-13)21-10-4-8-18(12-21,17(22)23)9-5-11-24-2/h3-12H2,1-2H3,(H,22,23)/t18-/m0/s1
InChIKeyGIYAQIKAUZXMAE-SFHVURJKSA-N
XLogP2.37
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid (CID 97157036) is (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid is COCCC[C@@]1(C(=O)O)CCCN(c2nc(C)nc3c2CCC3)C1.
What is the InChIKey of (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is GIYAQIKAUZXMAE-SFHVURJKSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-19-15-7-3-6-14(15)16(20-13)21-10-4-8-18(12-21,17(22)23)9-5-11-24-2/h3-12H2,1-2H3,(H,22,23)/t18-/m0/s1.
What are the key properties of (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid?
(3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97157036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).