(3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

C17H23N3O5 — CID 97140396

IUPAC(3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C17H23N3O5/c1-25-8-6-17(16(23)24)5-2-7-20(10-17)15(22)12-9-18-13(11-3-4-11)19-14(12)21/h9,11H,2-8,10H2,1H3,(H,23,24)(H,18,19,21)/t17-/m0/s1
InChIKeyZMNDSPKQSGONDI-KRWDZBQOSA-N
MW349.39 g/mol
LogP0.99
Rot. Bonds6

About (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid

(3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (PubChem CID 97140396) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
PubChem CID97140396
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
SMILESCOCC[C@@]1(C(=O)O)CCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1
InChIInChI=1S/C17H23N3O5/c1-25-8-6-17(16(23)24)5-2-7-20(10-17)15(22)12-9-18-13(11-3-4-11)19-14(12)21/h9,11H,2-8,10H2,1H3,(H,23,24)(H,18,19,21)/t17-/m0/s1
InChIKeyZMNDSPKQSGONDI-KRWDZBQOSA-N
XLogP0.99
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-cyclopropyl-5-{[3-ethyl-3-(hydroxymethyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone
CID 72871697
1-[(2-Cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-(2-methoxyethyl)-3-piperidinecarboxylic acid
CID 72905383
3-(2-Methoxyethyl)-1-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)acetyl]-3-piperidinecarboxylic acid
CID 72921350
1-[(2-Cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-3-(3-methyl-2-buten-1-yl)-3-piperidinecarboxylic acid
CID 72924456
(3aS*,7aR*)-2-[(2-cyclopropyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-5-methyloctahydro-3aH-pyrrolo[3,4-c]pyridine-3a-carboxylic acid
CID 72924992
2-cyclopropyl-5-{[3-(hydroxymethyl)-3-(3-methoxypropyl)-1-piperidinyl]carbonyl}-4(3H)-pyrimidinone
CID 72929345
2-cyclopropyl-5-[(3S)-3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97124182
2-cyclopropyl-5-[(3R)-3-ethyl-3-(hydroxymethyl)piperidine-1-carbonyl]-1H-pyrimidin-6-one
CID 97124183
(3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 97140395
(3S)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
CID 97147472
(3R)-3-(2-methoxyethyl)-1-[2-(2-methyl-6-oxo-1H-pyrimidin-5-yl)acetyl]piperidine-3-carboxylic acid
CID 97147473
(3R)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(3-methylbut-2-enyl)piperidine-3-carboxylic acid
CID 97148843

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid (CID 97140396) is (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is COCC[C@@]1(C(=O)O)CCCN(C(=O)c2cnc(C3CC3)[nH]c2=O)C1.
What is the InChIKey of (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
The InChIKey is ZMNDSPKQSGONDI-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-25-8-6-17(16(23)24)5-2-7-20(10-17)15(22)12-9-18-13(11-3-4-11)19-14(12)21/h9,11H,2-8,10H2,1H3,(H,23,24)(H,18,19,21)/t17-/m0/s1.
What are the key properties of (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid?
(3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid has a molecular weight of 349.39 g/mol, XLogP of 0.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-cyclopropyl-6-oxo-1H-pyrimidine-5-carbonyl)-3-(2-methoxyethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97140396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).