(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C19H27N3O2 — CID 70714520

IUPAC(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1C1CC1
InChIInChI=1S/C19H27N3O2/c23-19(24)17-12-22(11-16(17)14-6-7-14)10-13-8-20-18(21-9-13)15-4-2-1-3-5-15/h8-9,14-17H,1-7,10-12H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyPQGSOGDJCDNCBH-DLBZAZTESA-N
MW329.44 g/mol
LogP3.07
Rot. Bonds5

About (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 70714520) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID70714520
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1C1CC1
InChIInChI=1S/C19H27N3O2/c23-19(24)17-12-22(11-16(17)14-6-7-14)10-13-8-20-18(21-9-13)15-4-2-1-3-5-15/h8-9,14-17H,1-7,10-12H2,(H,23,24)/t16-,17+/m0/s1
InChIKeyPQGSOGDJCDNCBH-DLBZAZTESA-N
XLogP3.07
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 70714520) is (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1C1CC1.
What is the InChIKey of (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is PQGSOGDJCDNCBH-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27N3O2/c23-19(24)17-12-22(11-16(17)14-6-7-14)10-13-8-20-18(21-9-13)15-4-2-1-3-5-15/h8-9,14-17H,1-7,10-12H2,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 329.44 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70714520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).