(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

C16H23N3O2 — CID 164632400

IUPAC(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCCCCc1cc(N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ncn1
InChIInChI=1S/C16H23N3O2/c1-2-3-4-12-7-15(18-10-17-12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,10-11,13-14H,2-6,8-9H2,1H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyYDPCCILCNJYPME-KGLIPLIRSA-N
MW289.38 g/mol
LogP2.37
Rot. Bonds6

About (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 164632400) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID164632400
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCCCCc1cc(N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ncn1
InChIInChI=1S/C16H23N3O2/c1-2-3-4-12-7-15(18-10-17-12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,10-11,13-14H,2-6,8-9H2,1H3,(H,20,21)/t13-,14+/m1/s1
InChIKeyYDPCCILCNJYPME-KGLIPLIRSA-N
XLogP2.37
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S*,4S*)-4-cyclopropyl-1-[4-methyl-6-(methylamino)-2-pyrimidinyl]-3-pyrrolidinecarboxylic acid
CID 72934948
8-(6-Cyclopropyl-4-pyrimidinyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56901714
3-[6-Methyl-2-[1-(6-methylpyrimidin-4-yl)pyrrolidin-2-yl]pyrimidin-4-yl]propanoic acid
CID 110258239
(3aS,6aS)-2-(6-cyclopropylpyrimidin-4-yl)-5-[2-(dimethylamino)acetyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72841811
(3R*,4R*)-3-cyclobutyl-1-(6-cyclopropyl-4-pyrimidinyl)-4-methyl-3-pyrrolidinol
CID 72902464
8-(6-Cyclopropyl-4-pyrimidinyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72934677
1-(6-Cyclopropylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 91623620
(3R)-1-(6-cyclopropylpyrimidin-4-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97135193
(4R)-2-(6-cyclopropylpyrimidin-4-yl)-2-azaspiro[4.5]decane-4-carboxylic acid
CID 129524488
(3S,4S)-1-(6-cyclopropylpyrimidin-4-yl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 136588245
(3R,4R)-4-cyclopropyl-1-(6-cyclopropylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 164634081
1-(6-Propylpyrimidin-4-yl)-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63710534

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 164632400) is (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid is CCCCc1cc(N2C[C@H](C(=O)O)[C@@H](C3CC3)C2)ncn1.
What is the InChIKey of (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is YDPCCILCNJYPME-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-2-3-4-12-7-15(18-10-17-12)19-8-13(11-5-6-11)14(9-19)16(20)21/h7,10-11,13-14H,2-6,8-9H2,1H3,(H,20,21)/t13-,14+/m1/s1.
What are the key properties of (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 289.38 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(6-butylpyrimidin-4-yl)-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 164632400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).