benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol

C30H36N2O6 — CID 144988899

IUPACbenzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol
SMILESCC(C)(O)O.O=C(NC1CCC(OCC(=O)N(c2ccccc2)c2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C27H28N2O4.C3H8O2/c30-26(29(23-12-6-2-7-13-23)24-14-8-3-9-15-24)20-32-25-17-16-22(18-25)28-27(31)33-19-21-10-4-1-5-11-21;1-3(2,4)5/h1-15,22,25H,16-20H2,(H,28,31);4-5H,1-2H3
InChIKeyMLKLUTSRDGVDAN-UHFFFAOYSA-N
MW520.63 g/mol
LogP4.92
Rot. Bonds8

About benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol

benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol (PubChem CID 144988899) has the molecular formula C30H36N2O6 and a molecular weight of 520.63 g/mol. Its IUPAC name is benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol.

Molecular Properties

Compound Namebenzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol
PubChem CID144988899
Molecular FormulaC30H36N2O6
Molecular Weight520.63 g/mol
Exact Mass520.26
IUPAC Namebenzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol
SMILESCC(C)(O)O.O=C(NC1CCC(OCC(=O)N(c2ccccc2)c2ccccc2)C1)OCc1ccccc1
InChIInChI=1S/C27H28N2O4.C3H8O2/c30-26(29(23-12-6-2-7-13-23)24-14-8-3-9-15-24)20-32-25-17-16-22(18-25)28-27(31)33-19-21-10-4-1-5-11-21;1-3(2,4)5/h1-15,22,25H,16-20H2,(H,28,31);4-5H,1-2H3
InChIKeyMLKLUTSRDGVDAN-UHFFFAOYSA-N
XLogP4.92
TPSA108.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.63
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate
CID 58812735
[(1S,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl] formate
CID 86744910
benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate
CID 71052472
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
methyl-[3-(phenylmethoxycarbonylamino)cyclobutyl]carbamic acid
CID 156506450
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate
CID 58812770
benzyl N-[(1R,3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopentyl]carbamate
CID 20729715

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol?
The IUPAC name of benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol (CID 144988899) is benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol.
What is the SMILES notation for benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol?
The canonical SMILES for benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol is CC(C)(O)O.O=C(NC1CCC(OCC(=O)N(c2ccccc2)c2ccccc2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol?
The InChIKey is MLKLUTSRDGVDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O4.C3H8O2/c30-26(29(23-12-6-2-7-13-23)24-14-8-3-9-15-24)20-32-25-17-16-22(18-25)28-27(31)33-19-21-10-4-1-5-11-21;1-3(2,4)5/h1-15,22,25H,16-20H2,(H,28,31);4-5H,1-2H3.
What are the key properties of benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol?
benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol has a molecular weight of 520.63 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol is sourced from PubChem (CID 144988899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).