methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate

C17H23NO4 — CID 70985003

IUPACmethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNC(=O)OC(C)(C)C)CC1c1ccccc1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18-11-17(14(19)21-4)10-13(17)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,20)
InChIKeyJEQYFUWMOQRIHY-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.86
Rot. Bonds4

About methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate

methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate (PubChem CID 70985003) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate
PubChem CID70985003
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namemethyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)C1(CNC(=O)OC(C)(C)C)CC1c1ccccc1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18-11-17(14(19)21-4)10-13(17)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,20)
InChIKeyJEQYFUWMOQRIHY-UHFFFAOYSA-N
XLogP2.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
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
tert-butyl N-[[(1R,5S)-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 170430375
tert-butyl N-[(4-phenylpyrrolidin-3-yl)methyl]carbamate
CID 53439169
trans-ethyl (1R,2R)-1-ethyl-2-phenylcyclopropane-1-carboxylate
CID 102520538
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
tert-butyl N-(anilinomethyl)carbamate
CID 87555144
tert-butyl N-[[(1S,2R)-2-(2-fluorophenyl)-1-(hydroxymethyl)cyclopropyl]methyl]carbamate
CID 178194349
tert-butyl N-[2-[[amino(anilino)methylidene]amino]ethyl]carbamate;hydroiodide
CID 110916684
tert-butyl N-[[(1S,2R)-1-benzyl-2-(2-chloro-4-pyridinyl)cyclopropyl]methyl]carbamate
CID 162414764

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate (CID 70985003) is methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate is COC(=O)C1(CNC(=O)OC(C)(C)C)CC1c1ccccc1.
What is the InChIKey of methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate?
The InChIKey is JEQYFUWMOQRIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18-11-17(14(19)21-4)10-13(17)12-8-6-5-7-9-12/h5-9,13H,10-11H2,1-4H3,(H,18,20).
What are the key properties of methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate?
methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 70985003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).