cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

C13H19F2NO4 — CID 129024409

IUPACcis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=C(F)F)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19F2NO4/c1-13(2,3)20-12(18)16-9-6-7(11(17)19-4)5-8(9)10(14)15/h7,9H,5-6H2,1-4H3,(H,16,18)/t7-,9-/m0/s1
InChIKeyYHPFEEWYIPMGTL-CBAPKCEASA-N
MW291.29 g/mol
LogP2.61
Rot. Bonds2

About cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate

cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (PubChem CID 129024409) has the molecular formula C13H19F2NO4 and a molecular weight of 291.29 g/mol. Its IUPAC name is cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
PubChem CID129024409
Molecular FormulaC13H19F2NO4
Molecular Weight291.29 g/mol
Exact Mass291.13
IUPAC Namecis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
SMILESCOC(=O)[C@H]1CC(=C(F)F)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H19F2NO4/c1-13(2,3)20-12(18)16-9-6-7(11(17)19-4)5-8(9)10(14)15/h7,9H,5-6H2,1-4H3,(H,16,18)/t7-,9-/m0/s1
InChIKeyYHPFEEWYIPMGTL-CBAPKCEASA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The IUPAC name of cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate (CID 129024409) is cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is COC(=O)[C@H]1CC(=C(F)F)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
The InChIKey is YHPFEEWYIPMGTL-CBAPKCEASA-N. The full InChI is InChI=1S/C13H19F2NO4/c1-13(2,3)20-12(18)16-9-6-7(11(17)19-4)5-8(9)10(14)15/h7,9H,5-6H2,1-4H3,(H,16,18)/t7-,9-/m0/s1.
What are the key properties of cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate?
cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate has a molecular weight of 291.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,4S)-3-(difluoromethylidene)-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate is sourced from PubChem (CID 129024409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).