(3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C16H18ClFN2O3 — CID 97148091

IUPAC(3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(C(=O)c3cc(Cl)ccc3F)CC2)CN1
InChIInChI=1S/C16H18ClFN2O3/c17-10-1-2-12(18)11(7-10)14(21)20-5-3-16(4-6-20)8-13(15(22)23)19-9-16/h1-2,7,13,19H,3-6,8-9H2,(H,22,23)/t13-/m0/s1
InChIKeyFFJFFDOKNNMFLR-ZDUSSCGKSA-N
MW340.78 g/mol
LogP2.15
Rot. Bonds2

About (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 97148091) has the molecular formula C16H18ClFN2O3 and a molecular weight of 340.78 g/mol. Its IUPAC name is (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID97148091
Molecular FormulaC16H18ClFN2O3
Molecular Weight340.78 g/mol
Exact Mass340.10
IUPAC Name(3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESO=C(O)[C@@H]1CC2(CCN(C(=O)c3cc(Cl)ccc3F)CC2)CN1
InChIInChI=1S/C16H18ClFN2O3/c17-10-1-2-12(18)11(7-10)14(21)20-5-3-16(4-6-20)8-13(15(22)23)19-9-16/h1-2,7,13,19H,3-6,8-9H2,(H,22,23)/t13-/m0/s1
InChIKeyFFJFFDOKNNMFLR-ZDUSSCGKSA-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

Spiroglumide
CID 65987
SORT-PGRN interaction inhibitor 3
CID 153835400
N-[(4-chlorophenyl)carbonyl]norleucine
CID 658554
2-[(3-Chlorobenzoyl)amino]-4-methylpentanoic acid
CID 3561804
(2S)-2-[(3,5-dichlorobenzoyl)amino]-4,4-dimethylpentanoic acid
CID 162658955
(R)-2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichloro-benzoylamino)-5-oxo-pentanoylamino]-3-cyclohexyl-propionic acid
CID 44279853
2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichloro-benzoylamino)-5-oxo-pentanoylamino]-4-methyl-pentanoic acid
CID 44279957
2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichloro-benzoylamino)-5-oxo-pentanoylamino]-propionic acid
CID 44279985
4-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichloro-benzoylamino)-5-oxo-pentanoylamino]-butyric acid
CID 44280000
2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichloro-benzoylamino)-5-oxo-pentanoylamino]-3-phenyl-propionic acid
CID 44280102
(S)-2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichloro-benzoylamino)-5-oxo-pentanoylamino]-3-phenyl-propionic acid
CID 44280110
2-[5-(8-Aza-spiro[4.5]dec-8-yl)-4-(3,5-dichloro-benzoylamino)-5-oxo-pentanoylamino]-4-phenyl-butyric acid
CID 44280179

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 97148091) is (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is O=C(O)[C@@H]1CC2(CCN(C(=O)c3cc(Cl)ccc3F)CC2)CN1.
What is the InChIKey of (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is FFJFFDOKNNMFLR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18ClFN2O3/c17-10-1-2-12(18)11(7-10)14(21)20-5-3-16(4-6-20)8-13(15(22)23)19-9-16/h1-2,7,13,19H,3-6,8-9H2,(H,22,23)/t13-/m0/s1.
What are the key properties of (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-(5-chloro-2-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 (3S)-8-(5-chloro-2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 97148091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).