cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid

C16H20FNO3S — CID 120678506

IUPACcis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H20FNO3S/c1-10(9-22-14-6-3-12(17)4-7-14)15(19)18-13-5-2-11(8-13)16(20)21/h3-4,6-7,10-11,13H,2,5,8-9H2,1H3,(H,18,19)(H,20,21)/t10?,11-,13+/m1/s1
InChIKeyHTGCZRRZGGFNBU-ZNVNOEFISA-N
MW325.40 g/mol
LogP2.92
Rot. Bonds6

About cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678506) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678506
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Namecis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
SMILESCC(CSc1ccc(F)cc1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H20FNO3S/c1-10(9-22-14-6-3-12(17)4-7-14)15(19)18-13-5-2-11(8-13)16(20)21/h3-4,6-7,10-11,13H,2,5,8-9H2,1H3,(H,18,19)(H,20,21)/t10?,11-,13+/m1/s1
InChIKeyHTGCZRRZGGFNBU-ZNVNOEFISA-N
XLogP2.92
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-fluorophenyl)sulfanyl-2-methyl-N-(3-methylpiperidin-4-yl)propanamide
CID 120555733
N-(4-hydroxycyclohexyl)-2-methyl-3-phenylsulfanylpropanamide
CID 111113203
2-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]propanoic acid
CID 119349017
cis-(1S,3R)-3-[[(2S)-2-phenylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120690493
2-methyl-3-phenylsulfanyl-N-[4-(thiomorpholine-4-carbonyl)cyclohexyl]propanamide
CID 86935280
cis-(1S,3R)-3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120676154
trans-(1S,3S)-3-[3-(4-fluorophenyl)propanoylamino]cyclopentane-1-carboxylic acid
CID 97318343
N-[2-(ethylamino)ethyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 119505771
cis-(1R,3S)-3-[[2-(4-fluorophenyl)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 120678355
cis-(1R,3S)-3-[[3-(ethylamino)-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid
CID 114173475
3-[(2,2-difluoroacetyl)amino]cyclopentane-1-carboxylic acid
CID 103513356
3-[(2-phenylsulfanylacetyl)amino]cyclopentane-1-carboxylic acid
CID 66031331

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid (CID 120678506) is cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid is CC(CSc1ccc(F)cc1)C(=O)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is HTGCZRRZGGFNBU-ZNVNOEFISA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-10(9-22-14-6-3-12(17)4-7-14)15(19)18-13-5-2-11(8-13)16(20)21/h3-4,6-7,10-11,13H,2,5,8-9H2,1H3,(H,18,19)(H,20,21)/t10?,11-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 325.40 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[3-(4-fluorophenyl)sulfanyl-2-methylpropanoyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).