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

C19H29N3O2 — CID 72910725

IUPAC(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H29N3O2/c1-13(2)16-11-22(12-17(16)19(23)24)10-14-8-20-18(21-9-14)15-6-4-3-5-7-15/h8-9,13,15-17H,3-7,10-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyGRRJTAFYWNXANP-DLBZAZTESA-N
MW331.46 g/mol
LogP3.31
Rot. Bonds5

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

(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72910725) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72910725
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C19H29N3O2/c1-13(2)16-11-22(12-17(16)19(23)24)10-14-8-20-18(21-9-14)15-6-4-3-5-7-15/h8-9,13,15-17H,3-7,10-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1
InChIKeyGRRJTAFYWNXANP-DLBZAZTESA-N
XLogP3.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 53.31
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-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72910725) is (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(Cc2cnc(C3CCCCC3)nc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is GRRJTAFYWNXANP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29N3O2/c1-13(2)16-11-22(12-17(16)19(23)24)10-14-8-20-18(21-9-14)15-6-4-3-5-7-15/h8-9,13,15-17H,3-7,10-12H2,1-2H3,(H,23,24)/t16-,17+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 331.46 g/mol, XLogP of 3.31, 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-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72910725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).