cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

C15H18FNO4 — CID 99989979

IUPACcis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@]1(C(=O)O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO4/c1-14(2,3)21-13(20)17-15(12(18)19)8-11(15)9-4-6-10(16)7-5-9/h4-7,11H,8H2,1-3H3,(H,17,20)(H,18,19)/t11-,15-/m1/s1
InChIKeyKHOPNLVVWGGVKK-IAQYHMDHSA-N
MW295.31 g/mol
LogP2.66
Rot. Bonds3

About cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (PubChem CID 99989979) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
PubChem CID99989979
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Namecis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@]1(C(=O)O)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C15H18FNO4/c1-14(2,3)21-13(20)17-15(12(18)19)8-11(15)9-4-6-10(16)7-5-9/h4-7,11H,8H2,1-3H3,(H,17,20)(H,18,19)/t11-,15-/m1/s1
InChIKeyKHOPNLVVWGGVKK-IAQYHMDHSA-N
XLogP2.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 163698686
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid
CID 142316980
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 93047912
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
cis-(1S,2S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 129368450
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (CID 99989979) is cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@]1(C(=O)O)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is KHOPNLVVWGGVKK-IAQYHMDHSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-14(2,3)21-13(20)17-15(12(18)19)8-11(15)9-4-6-10(16)7-5-9/h4-7,11H,8H2,1-3H3,(H,17,20)(H,18,19)/t11-,15-/m1/s1.
What are the key properties of cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 99989979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).