benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate

C23H28N2O4 — CID 90280235

IUPACbenzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2(NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-22(2,3)29-20(26)24-15-17-9-11-19(12-10-17)23(13-14-23)25-21(27)28-16-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyBOVPEFSNBOTAOZ-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.63
Rot. Bonds6

About benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate

benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate (PubChem CID 90280235) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
PubChem CID90280235
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC Namebenzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C2(NC(=O)OCc3ccccc3)CC2)cc1
InChIInChI=1S/C23H28N2O4/c1-22(2,3)29-20(26)24-15-17-9-11-19(12-10-17)23(13-14-23)25-21(27)28-16-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,24,26)(H,25,27)
InChIKeyBOVPEFSNBOTAOZ-UHFFFAOYSA-N
XLogP4.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamate
CID 68540844
benzyl N-[2-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]ethyl]carbamate
CID 156874082
[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl] 2-(phenylmethoxycarbonylamino)propanoate
CID 70090876
tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate
CID 177209320
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
benzyl N-[[2-fluoro-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 58686438
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
CID 23548893
benzyl N-[2-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]furan-2-yl]propan-2-yl]carbamate
CID 58430940

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate?
The IUPAC name of benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate (CID 90280235) is benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate.
What is the SMILES notation for benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate?
The canonical SMILES for benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C2(NC(=O)OCc3ccccc3)CC2)cc1.
What is the InChIKey of benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate?
The InChIKey is BOVPEFSNBOTAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-22(2,3)29-20(26)24-15-17-9-11-19(12-10-17)23(13-14-23)25-21(27)28-16-18-7-5-4-6-8-18/h4-12H,13-16H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate?
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate has a molecular weight of 396.49 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 90280235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).