(3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid

C18H22ClN3O3 — CID 135113654

IUPAC(3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESCc1[nH]nc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)c1Cl
InChIInChI=1S/C18H22ClN3O3/c1-12-16(19)14(21-20-12)10-22-8-7-18(17(24)25,15(23)11-22)9-13-5-3-2-4-6-13/h2-6,15,23H,7-11H2,1H3,(H,20,21)(H,24,25)/t15-,18-/m1/s1
InChIKeyPXRXPKLFAJSFTE-CRAIPNDOSA-N
MW363.85 g/mol
LogP2.25
Rot. Bonds5

About (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid

(3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135113654) has the molecular formula C18H22ClN3O3 and a molecular weight of 363.85 g/mol. Its IUPAC name is (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135113654
Molecular FormulaC18H22ClN3O3
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name(3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESCc1[nH]nc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)c1Cl
InChIInChI=1S/C18H22ClN3O3/c1-12-16(19)14(21-20-12)10-22-8-7-18(17(24)25,15(23)11-22)9-13-5-3-2-4-6-13/h2-6,15,23H,7-11H2,1H3,(H,20,21)(H,24,25)/t15-,18-/m1/s1
InChIKeyPXRXPKLFAJSFTE-CRAIPNDOSA-N
XLogP2.25
TPSA89.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid (CID 135113654) is (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid is Cc1[nH]nc(CN2CC[C@](Cc3ccccc3)(C(=O)O)[C@H](O)C2)c1Cl.
What is the InChIKey of (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is PXRXPKLFAJSFTE-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H22ClN3O3/c1-12-16(19)14(21-20-12)10-22-8-7-18(17(24)25,15(23)11-22)9-13-5-3-2-4-6-13/h2-6,15,23H,7-11H2,1H3,(H,20,21)(H,24,25)/t15-,18-/m1/s1.
What are the key properties of (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
(3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 363.85 g/mol, XLogP of 2.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-benzyl-1-[(4-chloro-5-methyl-1H-pyrazol-3-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135113654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).