2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid

C15H18FNO3S — CID 65442704

IUPAC2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C15H18FNO3S/c16-11-2-1-3-12(8-11)17-13(18)4-7-21-10-15(5-6-15)9-14(19)20/h1-3,8H,4-7,9-10H2,(H,17,18)(H,19,20)
InChIKeyJEXRQGCPXJYFNX-UHFFFAOYSA-N
MW311.38 g/mol
LogP3.14
Rot. Bonds8

About 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid

2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid (PubChem CID 65442704) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
PubChem CID65442704
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid
SMILESO=C(O)CC1(CSCCC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C15H18FNO3S/c16-11-2-1-3-12(8-11)17-13(18)4-7-21-10-15(5-6-15)9-14(19)20/h1-3,8H,4-7,9-10H2,(H,17,18)(H,19,20)
InChIKeyJEXRQGCPXJYFNX-UHFFFAOYSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(3-fluoroanilino)-3-oxopropyl]disulfanyl]-N-(3-fluorophenyl)propanamide
CID 44817242
2-[1-[(3-fluorophenyl)methylsulfanylmethyl]cyclopropyl]acetic acid
CID 65442084
3-[[3-(3-fluoroanilino)-3-oxopropyl]amino]propanoic acid
CID 43466320
3-(3-amino-2-methylpropyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 66224940
2-[1-[[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanylmethyl]cyclopropyl]acetic acid
CID 65443101
3-chloro-N-(3-fluorophenyl)propanamide
CID 3555695
2-[1-(3-methylbut-3-enylsulfanylmethyl)cyclopropyl]acetic acid
CID 114471353
N-(3-fluorophenyl)-2-(1-hydroxycyclopentyl)acetamide
CID 111430420
2-(2-aminoethylsulfanyl)-N-(3-fluorophenyl)acetamide
CID 24706980
3-[bis(2-hydroxyethyl)amino]-N-(3-fluorophenyl)propanamide
CID 62022676
2-[1-[(3-fluorophenoxy)methyl]cyclopropyl]acetic acid
CID 65497401
2-[cyclopropylmethyl-[3-(3-fluoroanilino)-3-oxopropyl]amino]acetic acid
CID 43656451

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The IUPAC name of 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid (CID 65442704) is 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid.
What is the SMILES notation for 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The canonical SMILES for 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid is O=C(O)CC1(CSCCC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
The InChIKey is JEXRQGCPXJYFNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-11-2-1-3-12(8-11)17-13(18)4-7-21-10-15(5-6-15)9-14(19)20/h1-3,8H,4-7,9-10H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid?
2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid has a molecular weight of 311.38 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[3-(3-fluoroanilino)-3-oxopropyl]sulfanylmethyl]cyclopropyl]acetic acid is sourced from PubChem (CID 65442704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).