trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate

C16H17Cl3FNO3 — CID 138646775

IUPACtrans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(CCC(N)=O)OC(=O)[C@H]1[C@H](c2ccc(F)c(Cl)c2)C1(Cl)Cl
InChIInChI=1S/C16H17Cl3FNO3/c1-15(2,6-5-11(21)22)24-14(23)13-12(16(13,18)19)8-3-4-10(20)9(17)7-8/h3-4,7,12-13H,5-6H2,1-2H3,(H2,21,22)/t12-,13+/m0/s1
InChIKeyYHELGCGPFNVDGF-QWHCGFSZSA-N
MW396.67 g/mol
LogP3.95
Rot. Bonds6

About trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate

trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate (PubChem CID 138646775) has the molecular formula C16H17Cl3FNO3 and a molecular weight of 396.67 g/mol. Its IUPAC name is trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
PubChem CID138646775
Molecular FormulaC16H17Cl3FNO3
Molecular Weight396.67 g/mol
Exact Mass395.03
IUPAC Nametrans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(CCC(N)=O)OC(=O)[C@H]1[C@H](c2ccc(F)c(Cl)c2)C1(Cl)Cl
InChIInChI=1S/C16H17Cl3FNO3/c1-15(2,6-5-11(21)22)24-14(23)13-12(16(13,18)19)8-3-4-10(20)9(17)7-8/h3-4,7,12-13H,5-6H2,1-2H3,(H2,21,22)/t12-,13+/m0/s1
InChIKeyYHELGCGPFNVDGF-QWHCGFSZSA-N
XLogP3.95
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.67
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[6-[2-[2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]phenyl]-2-oxoethyl]-2-pyridinyl]acetate
CID 162207068
2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(3,3,3-trifluoropropyl)benzamide
CID 122621222
2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(3,3,3-trifluoropropyl)benzamide
CID 122621220
cis-(1S,3S)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carbaldehyde
CID 122615213
2,6-dichloro-3-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-ethylbenzamide
CID 134418257
tert-butyl N-[5-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,4-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122617323
N-(4-acetamidophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]benzamide
CID 122618862
5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-2-methoxy-3-methylbenzoic acid
CID 163844209
tert-butyl [3-[[2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3,4-dichlorophenyl)cyclopropanecarbonyl]amino]benzoyl]amino]-2,6-difluorophenyl]methyl carbonate
CID 172683228
2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2-methylphenyl)benzamide
CID 175133019
N-(3-amino-2,4-difluorophenyl)-2-chloro-5-[[(1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-3-methylbenzamide
CID 140859561
2-chloro-5-[[2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropanecarbonyl]amino]-N-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzamide
CID 134418376

Frequently Asked Questions

What is the IUPAC name of trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate (CID 138646775) is trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate is CC(C)(CCC(N)=O)OC(=O)[C@H]1[C@H](c2ccc(F)c(Cl)c2)C1(Cl)Cl.
What is the InChIKey of trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate?
The InChIKey is YHELGCGPFNVDGF-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H17Cl3FNO3/c1-15(2,6-5-11(21)22)24-14(23)13-12(16(13,18)19)8-3-4-10(20)9(17)7-8/h3-4,7,12-13H,5-6H2,1-2H3,(H2,21,22)/t12-,13+/m0/s1.
What are the key properties of trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate?
trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate has a molecular weight of 396.67 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(5-amino-2-methyl-5-oxopentan-2-yl) (1R,3R)-2,2-dichloro-3-(3-chloro-4-fluorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 138646775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).