(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

C18H27NO3 — CID 163306788

IUPAC(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2ccc(CC)cc2)CC[C@@H]1O
InChIInChI=1S/C18H27NO3/c1-3-10-18(17(21)22)13-19(11-9-16(18)20)12-15-7-5-14(4-2)6-8-15/h5-8,16,20H,3-4,9-13H2,1-2H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyCCJRWKCMCKNFIN-FUHWJXTLSA-N
MW305.42 g/mol
LogP2.69
Rot. Bonds6

About (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid

(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (PubChem CID 163306788) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
PubChem CID163306788
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid
SMILESCCC[C@@]1(C(=O)O)CN(Cc2ccc(CC)cc2)CC[C@@H]1O
InChIInChI=1S/C18H27NO3/c1-3-10-18(17(21)22)13-19(11-9-16(18)20)12-15-7-5-14(4-2)6-8-15/h5-8,16,20H,3-4,9-13H2,1-2H3,(H,21,22)/t16-,18+/m0/s1
InChIKeyCCJRWKCMCKNFIN-FUHWJXTLSA-N
XLogP2.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid (CID 163306788) is (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is CCC[C@@]1(C(=O)O)CN(Cc2ccc(CC)cc2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
The InChIKey is CCJRWKCMCKNFIN-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H27NO3/c1-3-10-18(17(21)22)13-19(11-9-16(18)20)12-15-7-5-14(4-2)6-8-15/h5-8,16,20H,3-4,9-13H2,1-2H3,(H,21,22)/t16-,18+/m0/s1.
What are the key properties of (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid?
(3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-[(4-ethylphenyl)methyl]-4-hydroxy-3-propylpiperidine-3-carboxylic acid is sourced from PubChem (CID 163306788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).