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

C18H28N4O2 — CID 86283702

IUPAC(3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H28N4O2/c1-13(2)15-11-21(12-16(15)17(23)24)10-14-8-19-18(20-9-14)22-6-4-3-5-7-22/h8-9,13,15-16H,3-7,10-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyIHESOZOKDKTEGR-JKSUJKDBSA-N
MW332.45 g/mol
LogP2.26
Rot. Bonds5

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

(3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 86283702) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID86283702
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Name(3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@H]1C(=O)O
InChIInChI=1S/C18H28N4O2/c1-13(2)15-11-21(12-16(15)17(23)24)10-14-8-19-18(20-9-14)22-6-4-3-5-7-22/h8-9,13,15-16H,3-7,10-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1
InChIKeyIHESOZOKDKTEGR-JKSUJKDBSA-N
XLogP2.26
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
[1-({(3R*,4R*)-4-(hydroxymethyl)-1-[(2-isopropylpyrimidin-5-yl)methyl]pyrrolidin-3-yl}methyl)piperidin-4-yl]methanol
CID 72898436
(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
(4S)-8-[4-(dimethylamino)-5-methylpyrimidin-2-yl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97204992
(3aS,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021714
(3aR,7aS)-5-(cyclopropylmethyl)-2-(5-methylpyrimidin-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,2,2-trifluoroacetic acid
CID 127021872
(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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 86283702) is (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(Cc2cnc(N3CCCCC3)nc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is IHESOZOKDKTEGR-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-13(2)15-11-21(12-16(15)17(23)24)10-14-8-19-18(20-9-14)22-6-4-3-5-7-22/h8-9,13,15-16H,3-7,10-12H2,1-2H3,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 332.45 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86283702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).