(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid

C18H24N2O4 — CID 70469193

IUPAC(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCCC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O4/c21-17(22)16-11-15(19-9-5-2-6-10-19)12-20(16)18(23)24-13-14-7-3-1-4-8-14/h1,3-4,7-8,15-16H,2,5-6,9-13H2,(H,21,22)/t15-,16-/m0/s1
InChIKeyKIPOGZQWGIKUOE-HOTGVXAUSA-N
MW332.40 g/mol
LogP2.34
Rot. Bonds4

About (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid

(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid (PubChem CID 70469193) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
PubChem CID70469193
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCCC2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H24N2O4/c21-17(22)16-11-15(19-9-5-2-6-10-19)12-20(16)18(23)24-13-14-7-3-1-4-8-14/h1,3-4,7-8,15-16H,2,5-6,9-13H2,(H,21,22)/t15-,16-/m0/s1
InChIKeyKIPOGZQWGIKUOE-HOTGVXAUSA-N
XLogP2.34
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
benzyl 3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 130159978
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
4-piperidin-1-ylpyrrolidine-1,2-dicarboxylic acid
CID 139534258
(3S,5S)-5-(4-methylpiperidin-1-yl)-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 125458380
(2R)-4-(4,4-difluoropiperidin-1-yl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 175539537
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid (CID 70469193) is (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2CCCCC2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid?
The InChIKey is KIPOGZQWGIKUOE-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H24N2O4/c21-17(22)16-11-15(19-9-5-2-6-10-19)12-20(16)18(23)24-13-14-7-3-1-4-8-14/h1,3-4,7-8,15-16H,2,5-6,9-13H2,(H,21,22)/t15-,16-/m0/s1.
What are the key properties of (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid?
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70469193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).