(3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

C13H17N3O2 — CID 70750493

IUPAC(3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cncnc2)C[C@H]1C1CC1
InChIInChI=1S/C13H17N3O2/c17-13(18)12-7-16(6-11(12)10-1-2-10)5-9-3-14-8-15-4-9/h3-4,8,10-12H,1-2,5-7H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyMDIMHHJFERNQCO-NWDGAFQWSA-N
MW247.30 g/mol
LogP1.02
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid (PubChem CID 70750493) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
PubChem CID70750493
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name(3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cncnc2)C[C@H]1C1CC1
InChIInChI=1S/C13H17N3O2/c17-13(18)12-7-16(6-11(12)10-1-2-10)5-9-3-14-8-15-4-9/h3-4,8,10-12H,1-2,5-7H2,(H,17,18)/t11-,12+/m0/s1
InChIKeyMDIMHHJFERNQCO-NWDGAFQWSA-N
XLogP1.02
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 51.02
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
(4R)-2-pyrimidin-2-yl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 129524118
(3S*,4S*)-4-cyclopropyl-1-(5-ethyl-2-methyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid
CID 133111171
(3S*,4S*)-4-cyclopropyl-1-(2-methyl-5-propylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133119913
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylpropanoic acid
CID 135382638
3-(5-Methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 165405110
(3S)-3-(5-methylpyrimidin-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoic acid
CID 166025525
2-[1-(5-Fluoropyrimidin-2-yl)pyrrolidin-3-yl]-2-methylbutanoic acid
CID 176183904

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid (CID 70750493) is (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cncnc2)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MDIMHHJFERNQCO-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H17N3O2/c17-13(18)12-7-16(6-11(12)10-1-2-10)5-9-3-14-8-15-4-9/h3-4,8,10-12H,1-2,5-7H2,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 247.30 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(pyrimidin-5-ylmethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70750493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).