(3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

C15H23N3O2 — CID 72894518

IUPAC(3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCCCc1cncnc1N1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C15H23N3O2/c1-4-5-11-6-16-9-17-14(11)18-7-12(10(2)3)13(8-18)15(19)20/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyRBYKRFAGSKRIKF-QWHCGFSZSA-N
MW277.37 g/mol
LogP2.22
Rot. Bonds5

About (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid (PubChem CID 72894518) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
PubChem CID72894518
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name(3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
SMILESCCCc1cncnc1N1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C15H23N3O2/c1-4-5-11-6-16-9-17-14(11)18-7-12(10(2)3)13(8-18)15(19)20/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,19,20)/t12-,13+/m0/s1
InChIKeyRBYKRFAGSKRIKF-QWHCGFSZSA-N
XLogP2.22
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S*,4S*)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 70714520
(3S*,4S*)-4-isopropyl-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72866859
(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72910725
(3S*,4S*)-4-cyclopropyl-1-{[2-(ethylamino)-5-pyrimidinyl]methyl}-3-pyrrolidinecarboxylic acid
CID 72931863
(3S,4S)-1-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 86283799
1-((4-Amino-2-methylpyrimidin-5-yl)methyl)pyrrolidine-3-carboxylic acid
CID 166434688
2-[(3S)-1-(5-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-yl]propan-2-ol
CID 129609535
(3S*,4S*)-4-cyclopropyl-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid
CID 133111171
(3aR*,6aR*)-2-cyclopentyl-5-(5-propyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133117500
(3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133119913
3-Methyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanoic acid
CID 14718748
3,3-Dimethyl-2-[2-(trifluoromethyl)pyrimidin-5-yl]pentanoic acid
CID 20060707

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid (CID 72894518) is (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid is CCCc1cncnc1N1C[C@@H](C(=O)O)[C@H](C(C)C)C1.
What is the InChIKey of (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
The InChIKey is RBYKRFAGSKRIKF-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-5-11-6-16-9-17-14(11)18-7-12(10(2)3)13(8-18)15(19)20/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,19,20)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid has a molecular weight of 277.37 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-propan-2-yl-1-(5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72894518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).