(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid

C18H27NO3 — CID 124682029

IUPAC(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
SMILESCc1cc(OCCN2CCC[C@H](C(=O)O)C2)ccc1C(C)C
InChIInChI=1S/C18H27NO3/c1-13(2)17-7-6-16(11-14(17)3)22-10-9-19-8-4-5-15(12-19)18(20)21/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyNQRPBJWAQMGDSD-HNNXBMFYSA-N
MW305.42 g/mol
LogP3.29
Rot. Bonds6

About (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid

(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid (PubChem CID 124682029) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
PubChem CID124682029
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid
SMILESCc1cc(OCCN2CCC[C@H](C(=O)O)C2)ccc1C(C)C
InChIInChI=1S/C18H27NO3/c1-13(2)17-7-6-16(11-14(17)3)22-10-9-19-8-4-5-15(12-19)18(20)21/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3,(H,20,21)/t15-/m0/s1
InChIKeyNQRPBJWAQMGDSD-HNNXBMFYSA-N
XLogP3.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-amino-3-methylphenoxy)ethyl]piperidine-3-carboxylic acid
CID 82162790
2,6-dimethyl-4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine;oxalic acid
CID 2935770
(3R,4R)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]pyrrolidine-3,4-diamine
CID 166310179
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
(3S)-1-[3-(3,5-dimethylphenoxy)propyl]piperidine-3-carboxylic acid
CID 93048534
1-[3-(4-methoxy-2-methylphenyl)-3-oxopropyl]piperidine-3-carboxylic acid
CID 82073354
1-[2-[3-methyl-4-(2-methylbutanoyl)phenoxy]ethyl]piperidine-4-carboxylic acid
CID 156886401
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
1-[2-(4-ethoxyphenyl)ethyl]piperidine-3-carboxylic acid
CID 82255469
4-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]morpholine
CID 3386987
1-[2-[(3-methyl-1-phenylbutylidene)amino]oxyethyl]piperidine-3-carboxylic acid
CID 173253290
1-[[3-(3-methylbutoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 4016440

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid (CID 124682029) is (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid is Cc1cc(OCCN2CCC[C@H](C(=O)O)C2)ccc1C(C)C.
What is the InChIKey of (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid?
The InChIKey is NQRPBJWAQMGDSD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-13(2)17-7-6-16(11-14(17)3)22-10-9-19-8-4-5-15(12-19)18(20)21/h6-7,11,13,15H,4-5,8-10,12H2,1-3H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid?
(3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid has a molecular weight of 305.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 124682029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).