(3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C16H18ClNO4 — CID 95657713

IUPAC(3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4/c17-12-6-4-11(5-7-12)14(19)18-13(15(20)21)10-22-16(18)8-2-1-3-9-16/h4-7,13H,1-3,8-10H2,(H,20,21)/t13-/m0/s1
InChIKeyROZGMKQMDMNTFU-ZDUSSCGKSA-N
MW323.78 g/mol
LogP2.93
Rot. Bonds2

About (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657713) has the molecular formula C16H18ClNO4 and a molecular weight of 323.78 g/mol. Its IUPAC name is (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657713
Molecular FormulaC16H18ClNO4
Molecular Weight323.78 g/mol
Exact Mass323.09
IUPAC Name(3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO4/c17-12-6-4-11(5-7-12)14(19)18-13(15(20)21)10-22-16(18)8-2-1-3-9-16/h4-7,13H,1-3,8-10H2,(H,20,21)/t13-/m0/s1
InChIKeyROZGMKQMDMNTFU-ZDUSSCGKSA-N
XLogP2.93
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657753
(3R)-4-(4-chlorobenzoyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658295
4-(2-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 24715382
(3R)-4-(4-chloro-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657768
4-(3-fluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360256
4-(3-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360265
(3S)-4-(4-methyl-3-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657771
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658695
8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360532
[(3R)-3-methyl-1-oxa-4-azaspiro[4.6]undecan-4-yl]-phenylmethanone
CID 101140234
(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658435

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657713) is (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1COC2(CCCCC2)N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is ROZGMKQMDMNTFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18ClNO4/c17-12-6-4-11(5-7-12)14(19)18-13(15(20)21)10-22-16(18)8-2-1-3-9-16/h4-7,13H,1-3,8-10H2,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 323.78 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(4-chlorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).