(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid

C18H25N3O4 — CID 155919788

IUPAC(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)c1nccc(C(=O)N2CC[C@@H](O)[C@](CC3CC3)(C(=O)O)C2)n1
InChIInChI=1S/C18H25N3O4/c1-11(2)15-19-7-5-13(20-15)16(23)21-8-6-14(22)18(10-21,17(24)25)9-12-3-4-12/h5,7,11-12,14,22H,3-4,6,8-10H2,1-2H3,(H,24,25)/t14-,18-/m1/s1
InChIKeyRYQZSRYDQAMAAU-RDTXWAMCSA-N
MW347.42 g/mol
LogP1.68
Rot. Bonds5

About (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid (PubChem CID 155919788) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
PubChem CID155919788
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid
SMILESCC(C)c1nccc(C(=O)N2CC[C@@H](O)[C@](CC3CC3)(C(=O)O)C2)n1
InChIInChI=1S/C18H25N3O4/c1-11(2)15-19-7-5-13(20-15)16(23)21-8-6-14(22)18(10-21,17(24)25)9-12-3-4-12/h5,7,11-12,14,22H,3-4,6,8-10H2,1-2H3,(H,24,25)/t14-,18-/m1/s1
InChIKeyRYQZSRYDQAMAAU-RDTXWAMCSA-N
XLogP1.68
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(1H-pyrazolo[5,4-b]pyridine-6-carbonyl)piperidine-3-carboxylic acid
CID 165423122
(3S,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[4-(2-methylpropyl)benzoyl]piperidine-3-carboxylic acid
CID 135093855
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(5-hydroxy-2-methylbenzoyl)piperidine-3-carboxylic acid
CID 165427577
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[methyl(pyridin-4-ylmethyl)amino]acetyl]piperidine-3-carboxylic acid
CID 155919575
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-methyl-1-benzofuran-7-carbonyl)piperidine-3-carboxylic acid
CID 156583918
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 166624296
(3R,4S)-1-(4-chloro-2-methoxybenzoyl)-3-(cyclopropylmethyl)-4-hydroxypiperidine-3-carboxylic acid
CID 155910252
(3R,4S)-1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163310937
[3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
CID 78085614
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[2-[4-(5-methyltetrazol-1-yl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 155918605
(3R,4S)-3-(cyclopropylmethyl)-4-hydroxy-1-[6-(1-methylimidazol-2-yl)pyridazin-3-yl]piperidine-3-carboxylic acid
CID 162626581

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid (CID 155919788) is (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid is CC(C)c1nccc(C(=O)N2CC[C@@H](O)[C@](CC3CC3)(C(=O)O)C2)n1.
What is the InChIKey of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is RYQZSRYDQAMAAU-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-11(2)15-19-7-5-13(20-15)16(23)21-8-6-14(22)18(10-21,17(24)25)9-12-3-4-12/h5,7,11-12,14,22H,3-4,6,8-10H2,1-2H3,(H,24,25)/t14-,18-/m1/s1.
What are the key properties of (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid?
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(2-propan-2-ylpyrimidine-4-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 155919788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).