(3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C16H18ClFN2O3 — CID 97153688

IUPAC(3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@H]1CC2(CCN(C(=O)c3c(F)cccc3Cl)CC2)CN1
InChIInChI=1S/C16H18ClFN2O3/c17-10-2-1-3-11(18)13(10)14(21)20-6-4-16(5-7-20)8-12(15(22)23)19-9-16/h1-3,12,19H,4-9H2,(H,22,23)/t12-/m1/s1
InChIKeySXMIWQALUGVWPV-GFCCVEGCSA-N
MW340.78 g/mol
LogP2.15
Rot. Bonds2

About (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97153688) has the molecular formula C16H18ClFN2O3 and a molecular weight of 340.78 g/mol. Its IUPAC name is (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97153688
Molecular FormulaC16H18ClFN2O3
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name(3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@H]1CC2(CCN(C(=O)c3c(F)cccc3Cl)CC2)CN1
InChIInChI=1S/C16H18ClFN2O3/c17-10-2-1-3-11(18)13(10)14(21)20-6-4-16(5-7-20)8-12(15(22)23)19-9-16/h1-3,12,19H,4-9H2,(H,22,23)/t12-/m1/s1
InChIKeySXMIWQALUGVWPV-GFCCVEGCSA-N
XLogP2.15
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.78
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-6-fluorophenyl)-(4,4-difluoropiperidin-1-yl)methanone
CID 139023381
8-[(2-fluorophenyl)methylcarbamoyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 72842778
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 108536978
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(4-hydroxypyrrolidin-2-yl)methanone
CID 119756635
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-(2,5-dichlorophenyl)methanone
CID 108536557
4-(2-chloro-6-fluorobenzoyl)piperazine-2,6-dione
CID 66083390
(2-chloro-6-fluorophenyl)-[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 113075723
(2-chloro-6-fluorophenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 2707486
[4-(2-chloro-6-fluorobenzoyl)piperazin-1-yl]-piperidin-4-ylmethanone;hydrochloride
CID 119307921
(3S)-8-(4,6-dimethylpyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97120302
(3R)-8-(2-phenylethylcarbamoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97148975
(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749738

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97153688) is (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@H]1CC2(CCN(C(=O)c3c(F)cccc3Cl)CC2)CN1.
What is the InChIKey of (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is SXMIWQALUGVWPV-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H18ClFN2O3/c17-10-2-1-3-11(18)13(10)14(21)20-6-4-16(5-7-20)8-12(15(22)23)19-9-16/h1-3,12,19H,4-9H2,(H,22,23)/t12-/m1/s1.
What are the key properties of (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 340.78 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(2-chloro-6-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97153688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).