4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid

C20H25NO4 — CID 95862242

IUPAC4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C(=O)[C@H]2CC23CCC3)CC1
InChIInChI=1S/C20H25NO4/c1-14-5-2-3-6-16(14)25-20(18(23)24)9-11-21(12-10-20)17(22)15-13-19(15)7-4-8-19/h2-3,5-6,15H,4,7-13H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyOJWOCQRELRMASO-OAHLLOKOSA-N
MW343.42 g/mol
LogP3.01
Rot. Bonds4

About 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid

4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 95862242) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid
PubChem CID95862242
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid
SMILESCc1ccccc1OC1(C(=O)O)CCN(C(=O)[C@H]2CC23CCC3)CC1
InChIInChI=1S/C20H25NO4/c1-14-5-2-3-6-16(14)25-20(18(23)24)9-11-21(12-10-20)17(22)15-13-19(15)7-4-8-19/h2-3,5-6,15H,4,7-13H2,1H3,(H,23,24)/t15-/m1/s1
InChIKeyOJWOCQRELRMASO-OAHLLOKOSA-N
XLogP3.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid (CID 95862242) is 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid is Cc1ccccc1OC1(C(=O)O)CCN(C(=O)[C@H]2CC23CCC3)CC1.
What is the InChIKey of 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid?
The InChIKey is OJWOCQRELRMASO-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14-5-2-3-6-16(14)25-20(18(23)24)9-11-21(12-10-20)17(22)15-13-19(15)7-4-8-19/h2-3,5-6,15H,4,7-13H2,1H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid?
4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylphenoxy)-1-[(2S)-spiro[2.3]hexane-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 95862242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).