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

C16H23N3O3 — CID 86283426

IUPAC(3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1ncncc1C(=O)N1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C16H23N3O3/c1-4-5-14-11(6-17-9-18-14)15(20)19-7-12(10(2)3)13(8-19)16(21)22/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,21,22)/t12-,13+/m0/s1
InChIKeySBUREKAJOVOHTI-QWHCGFSZSA-N
MW305.38 g/mol
LogP1.86
Rot. Bonds5

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

(3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 86283426) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is (3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID86283426
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name(3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCCc1ncncc1C(=O)N1C[C@@H](C(=O)O)[C@H](C(C)C)C1
InChIInChI=1S/C16H23N3O3/c1-4-5-14-11(6-17-9-18-14)15(20)19-7-12(10(2)3)13(8-19)16(21)22/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,21,22)/t12-,13+/m0/s1
InChIKeySBUREKAJOVOHTI-QWHCGFSZSA-N
XLogP1.86
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-Methyl-4-(propan-2-yl)pyrimidine-5-carboxylic acid
CID 14639230
2-(Dimethylamino)-4-propylpyrimidine-5-carboxylic acid
CID 10512604
2-(Dimethylamino)-4-(propan-2-yl)pyrimidine-5-carboxylic acid
CID 10727114
2-(Dimethylamino)-4-ethylpyrimidine-5-carboxylic acid
CID 44347284
2-Azepan-1-yl-4-isopropylpyrimidine-5-carboxylic acid
CID 61702236
8-[(4-Propyl-5-pyrimidinyl)carbonyl]-1-oxa-3,8-diazaspiro[4.6]undecan-2-one
CID 56905303
4-Isopropyl-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 61701859
(3R*,4R*)-3-cyclopropyl-4-methyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinol
CID 72885951
(3R*,4R*)-3,4-dimethyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-3-pyrrolidinol
CID 72906728
(3R*,4R*)-3-methyl-1-[(4-propyl-5-pyrimidinyl)carbonyl]-4-(tetrahydro-2H-pyran-4-yl)-4-piperidinol
CID 72913293
trans-4-Ethoxy-1-[(4-propylpyrimidin-5-yl)carbonyl]pyrrolidin-3-ol
CID 91793013
N-methyl-N-[(3S)-1-methylpyrrolidin-3-yl]-4-propylpyrimidine-5-carboxamide
CID 99941054

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 86283426) is (3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is CCCc1ncncc1C(=O)N1C[C@@H](C(=O)O)[C@H](C(C)C)C1.
What is the InChIKey of (3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SBUREKAJOVOHTI-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-5-14-11(6-17-9-18-14)15(20)19-7-12(10(2)3)13(8-19)16(21)22/h6,9-10,12-13H,4-5,7-8H2,1-3H3,(H,21,22)/t12-,13+/m0/s1.
What are the key properties of (3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-propan-2-yl-1-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 1.86, 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-(4-propylpyrimidine-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).