trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

About trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide

trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (PubChem CID 35043494) has the molecular formula C21H28ClNO3S and a molecular weight of 409.98 g/mol. Its IUPAC name is trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name	trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
PubChem CID	35043494
Molecular Formula	C21H28ClNO3S
Molecular Weight	409.98 g/mol
Exact Mass	409.15
IUPAC Name	trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide
SMILES	CC(C)=C[C@H]1[C@@H](C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)C1(C)C
InChI	InChI=1S/C21H28ClNO3S/c1-14(2)10-18-19(21(18,3)4)20(24)23(17-8-9-27(25,26)13-17)12-15-6-5-7-16(22)11-15/h5-7,10-11,17-19H,8-9,12-13H2,1-4H3/t17-,18+,19+/m1/s1
InChIKey	VBLVHHBHHQUQBE-QYZOEREBSA-N
XLogP	4.09
TPSA	54.45 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	27
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.98
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?

The IUPAC name of trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide (CID 35043494) is trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide.

What is the SMILES notation for trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?

The canonical SMILES for trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is CC(C)=C[C@H]1[C@@H](C(=O)N(Cc2cccc(Cl)c2)[C@@H]2CCS(=O)(=O)C2)C1(C)C.

What is the InChIKey of trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?

The InChIKey is VBLVHHBHHQUQBE-QYZOEREBSA-N. The full InChI is InChI=1S/C21H28ClNO3S/c1-14(2)10-18-19(21(18,3)4)20(24)23(17-8-9-27(25,26)13-17)12-15-6-5-7-16(22)11-15/h5-7,10-11,17-19H,8-9,12-13H2,1-4H3/t17-,18+,19+/m1/s1.

What are the key properties of trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide?

trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide has a molecular weight of 409.98 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1R,3S)-N-[(3-chlorophenyl)methyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 35043494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).