methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate

C16H20FNO4 — CID 118304016

IUPACmethyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
SMILESCOC(=O)c1cc(C2CC2NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-13-8-10(13)9-5-6-12(17)11(7-9)14(19)21-4/h5-7,10,13H,8H2,1-4H3,(H,18,20)
InChIKeyKHCXRBDSCVQOLP-UHFFFAOYSA-N
MW309.34 g/mol
LogP2.99
Rot. Bonds3

About methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate

methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate (PubChem CID 118304016) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
PubChem CID118304016
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Namemethyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
SMILESCOC(=O)c1cc(C2CC2NC(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-13-8-10(13)9-5-6-12(17)11(7-9)14(19)21-4/h5-7,10,13H,8H2,1-4H3,(H,18,20)
InChIKeyKHCXRBDSCVQOLP-UHFFFAOYSA-N
XLogP2.99
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]carbamate
CID 141045838
methyl 5-fluoro-2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate
CID 118304559
tert-butyl N-[(1R,2S)-2-(4-aminophenyl)cyclopropyl]carbamate
CID 86673140
tert-butyl N-[(1R,2S)-2-(4-cyclopropylphenyl)cyclopropyl]carbamate
CID 86708265
tert-butyl N-[(1R,2S)-2-(4-bromophenyl)cyclopropyl]carbamate;tert-butyl N-[(1S,2R)-2-(4-bromophenyl)cyclopropyl]carbamate
CID 172878388
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl 3-(4-fluoro-3-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 176576432
tert-butyl N-[(3S,4R)-4-(3,4-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 123677655
tert-butyl N-[2-(4-phenylphenyl)cyclopropyl]carbamate
CID 76800958
methyl 5-cyclopropyl-2-fluorobenzoate
CID 126696591

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate (CID 118304016) is methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate is COC(=O)c1cc(C2CC2NC(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?
The InChIKey is KHCXRBDSCVQOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-16(2,3)22-15(20)18-13-8-10(13)9-5-6-12(17)11(7-9)14(19)21-4/h5-7,10,13H,8H2,1-4H3,(H,18,20).
What are the key properties of methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate?
methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate has a molecular weight of 309.34 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]benzoate is sourced from PubChem (CID 118304016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).