(3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

C18H26ClNO5 — CID 135112847

IUPAC(3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESCCOc1cc(CN2CC[C@H](C(=O)O)[C@H](O)C2)c(Cl)cc1OC(C)C
InChIInChI=1S/C18H26ClNO5/c1-4-24-16-7-12(14(19)8-17(16)25-11(2)3)9-20-6-5-13(18(22)23)15(21)10-20/h7-8,11,13,15,21H,4-6,9-10H2,1-3H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyDHPNNWXUOYWEHM-DZGCQCFKSA-N
MW371.86 g/mol
LogP2.79
Rot. Bonds7

About (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid

(3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid (PubChem CID 135112847) has the molecular formula C18H26ClNO5 and a molecular weight of 371.86 g/mol. Its IUPAC name is (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
PubChem CID135112847
Molecular FormulaC18H26ClNO5
Molecular Weight371.86 g/mol
Exact Mass371.15
IUPAC Name(3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid
SMILESCCOc1cc(CN2CC[C@H](C(=O)O)[C@H](O)C2)c(Cl)cc1OC(C)C
InChIInChI=1S/C18H26ClNO5/c1-4-24-16-7-12(14(19)8-17(16)25-11(2)3)9-20-6-5-13(18(22)23)15(21)10-20/h7-8,11,13,15,21H,4-6,9-10H2,1-3H3,(H,22,23)/t13-,15+/m0/s1
InChIKeyDHPNNWXUOYWEHM-DZGCQCFKSA-N
XLogP2.79
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.86
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-3-hydroxy-1-[(2-propan-2-yloxynaphthalen-1-yl)methyl]piperidine-4-carboxylic acid
CID 135111768
(3S,4S)-1-[(2-ethoxynaphthalen-1-yl)methyl]-3-hydroxypiperidine-4-carboxylic acid
CID 135094948
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]butan-2-amine
CID 66532416
1-benzyl-3-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]piperidin-4-ol
CID 110533457
[(2R)-4-[(2-chloro-5-ethoxy-4-methoxyphenyl)methyl]-1-methylpiperazin-2-yl]methanol
CID 99973684
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 119904478
N-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-1-(1-ethylpyrrolidin-2-yl)methanamine
CID 66537980
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
2-[4-chloro-2,5-di(propan-2-yloxy)phenyl]acetic acid
CID 82267978
(3R,4R)-1-[(3-ethoxy-4-propan-2-yloxyphenyl)methyl]-4-hydroxy-3-(3-methylbutyl)piperidine-3-carboxylic acid
CID 163318221
(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 164690165
2-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylamino]butan-1-ol
CID 2959836

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid (CID 135112847) is (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid is CCOc1cc(CN2CC[C@H](C(=O)O)[C@H](O)C2)c(Cl)cc1OC(C)C.
What is the InChIKey of (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
The InChIKey is DHPNNWXUOYWEHM-DZGCQCFKSA-N. The full InChI is InChI=1S/C18H26ClNO5/c1-4-24-16-7-12(14(19)8-17(16)25-11(2)3)9-20-6-5-13(18(22)23)15(21)10-20/h7-8,11,13,15,21H,4-6,9-10H2,1-3H3,(H,22,23)/t13-,15+/m0/s1.
What are the key properties of (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid?
(3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid has a molecular weight of 371.86 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methyl]-3-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 135112847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).