[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate

C17H23NO4 — CID 155255342

IUPAC[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate
SMILESCN(C(=O)OC(C)(C)C)C1(COC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18(4)17(10-11-17)12-21-14(19)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyLLGLYLWZLKWFMM-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.24
Rot. Bonds4

About [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate

[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate (PubChem CID 155255342) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate.

Molecular Properties

Compound Name[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate
PubChem CID155255342
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate
SMILESCN(C(=O)OC(C)(C)C)C1(COC(=O)c2ccccc2)CC1
InChIInChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18(4)17(10-11-17)12-21-14(19)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3
InChIKeyLLGLYLWZLKWFMM-UHFFFAOYSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl benzoate
CID 137320760
tert-butyl N-[1-(difluoromethoxymethyl)cyclopropyl]-N-methylcarbamate
CID 142576914
(1-methylcyclopropyl)methyl benzoate
CID 10465127
benzyl N-[1-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropyl]-N-methylcarbamate
CID 58777440
CID 162139404
CID 162139404
1-(benzoyloxymethyl)cyclopropane-1-carboxylic acid
CID 174589063
[1-(methylamino)cyclopropyl]methyl benzoate
CID 155255956
[1-[methyl(4,5,6,7-tetrahydro-[1,2]oxazolo[4,5-c]pyridine-3-carbonyl)amino]cyclopropyl]methyl benzoate;hydrochloride
CID 155255345
(2S,4R)-5-benzoyloxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 11245491
2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl benzoate
CID 67590944
tert-butyl N-methyl-N-[(2-phenyloxiran-2-yl)methyl]carbamate
CID 54983204
2-(dimethylamino)ethyl benzoate;hydroiodide
CID 2752377

Frequently Asked Questions

What is the IUPAC name of [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate?
The IUPAC name of [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate (CID 155255342) is [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate.
What is the SMILES notation for [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate?
The canonical SMILES for [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate is CN(C(=O)OC(C)(C)C)C1(COC(=O)c2ccccc2)CC1.
What is the InChIKey of [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate?
The InChIKey is LLGLYLWZLKWFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-16(2,3)22-15(20)18(4)17(10-11-17)12-21-14(19)13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3.
What are the key properties of [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate?
[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate has a molecular weight of 305.37 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropyl]methyl benzoate is sourced from PubChem (CID 155255342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).