(3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C19H32N2O4 — CID 97130199

IUPAC(3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C2CCN(C(=O)C3CC3)CC2)C1
InChIInChI=1S/C19H32N2O4/c1-25-13-3-9-19(18(23)24)8-2-10-21(14-19)16-6-11-20(12-7-16)17(22)15-4-5-15/h15-16H,2-14H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyFNPHIXYKVLPKAS-IBGZPJMESA-N
MW352.48 g/mol
LogP1.98
Rot. Bonds7

About (3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid

(3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 97130199) has the molecular formula C19H32N2O4 and a molecular weight of 352.48 g/mol. Its IUPAC name is (3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID97130199
Molecular FormulaC19H32N2O4
Molecular Weight352.48 g/mol
Exact Mass352.24
IUPAC Name(3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C2CCN(C(=O)C3CC3)CC2)C1
InChIInChI=1S/C19H32N2O4/c1-25-13-3-9-19(18(23)24)8-2-10-21(14-19)16-6-11-20(12-7-16)17(22)15-4-5-15/h15-16H,2-14H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyFNPHIXYKVLPKAS-IBGZPJMESA-N
XLogP1.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 97130199) is (3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is COCCC[C@@]1(C(=O)O)CCCN(C2CCN(C(=O)C3CC3)CC2)C1.
What is the InChIKey of (3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is FNPHIXYKVLPKAS-IBGZPJMESA-N. The full InChI is InChI=1S/C19H32N2O4/c1-25-13-3-9-19(18(23)24)8-2-10-21(14-19)16-6-11-20(12-7-16)17(22)15-4-5-15/h15-16H,2-14H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of (3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
(3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 352.48 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97130199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).