methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate

C21H21F2NO4 — CID 163665985

IUPACmethyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccccc2)CC1C(F)(F)Cc1ccccc1
InChIInChI=1S/C21H21F2NO4/c1-27-18(25)20(24-19(26)28-14-16-10-6-3-7-11-16)13-17(20)21(22,23)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,24,26)
InChIKeyIYMFNWIGKQVTHH-UHFFFAOYSA-N
MW389.40 g/mol
LogP3.72
Rot. Bonds7

About methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate

methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (PubChem CID 163665985) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
PubChem CID163665985
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Namemethyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(NC(=O)OCc2ccccc2)CC1C(F)(F)Cc1ccccc1
InChIInChI=1S/C21H21F2NO4/c1-27-18(25)20(24-19(26)28-14-16-10-6-3-7-11-16)13-17(20)21(22,23)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,24,26)
InChIKeyIYMFNWIGKQVTHH-UHFFFAOYSA-N
XLogP3.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dimethyl (1S,2S,4S,5S)-2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10617631
dimethyl 2-(phenylmethoxycarbonylamino)bicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 59086257
trans-methyl (1R,2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate
CID 101253241
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
benzyl N-(1-carbamoyl-2-phenylcyclopropyl)carbamate
CID 143923916
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
trans-methyl (4R,5R)-4,5-dimethoxy-1-(phenylmethoxycarbonylamino)cycloheptane-1-carboxylate
CID 23629479
methyl 4-(phenylmethoxycarbonylamino)bicyclo[2.2.1]heptane-1-carboxylate
CID 57467426
methyl 3-(aminomethyl)-1-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 117272484
methyl (2R,3R)-2,3-dimethyl-8-(phenylmethoxycarbonylamino)-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 101468170
trans-benzyl (1S,2S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 11023608
methyl 3,3,3-trifluoro-2-(phenylmethoxycarbonylamino)propanoate
CID 11077150

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The IUPAC name of methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate (CID 163665985) is methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate is COC(=O)C1(NC(=O)OCc2ccccc2)CC1C(F)(F)Cc1ccccc1.
What is the InChIKey of methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
The InChIKey is IYMFNWIGKQVTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO4/c1-27-18(25)20(24-19(26)28-14-16-10-6-3-7-11-16)13-17(20)21(22,23)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,24,26).
What are the key properties of methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate?
methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate has a molecular weight of 389.40 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1-difluoro-2-phenylethyl)-1-(phenylmethoxycarbonylamino)cyclopropane-1-carboxylate is sourced from PubChem (CID 163665985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).