benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate

C16H14ClNO4 — CID 15105070

IUPACbenzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate
SMILESO=C(NC(=O)OCc1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C16H14ClNO4/c17-14-8-6-13(7-9-14)11-22-16(20)18-15(19)21-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19,20)
InChIKeyNYYCGNHFQUIMIX-UHFFFAOYSA-N
MW319.74 g/mol
LogP3.90
Rot. Bonds4

About benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate

benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate (PubChem CID 15105070) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate
PubChem CID15105070
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Namebenzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate
SMILESO=C(NC(=O)OCc1ccc(Cl)cc1)OCc1ccccc1
InChIInChI=1S/C16H14ClNO4/c17-14-8-6-13(7-9-14)11-22-16(20)18-15(19)21-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19,20)
InChIKeyNYYCGNHFQUIMIX-UHFFFAOYSA-N
XLogP3.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate?
The IUPAC name of benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate (CID 15105070) is benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate.
What is the SMILES notation for benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate?
The canonical SMILES for benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate is O=C(NC(=O)OCc1ccc(Cl)cc1)OCc1ccccc1.
What is the InChIKey of benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate?
The InChIKey is NYYCGNHFQUIMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c17-14-8-6-13(7-9-14)11-22-16(20)18-15(19)21-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,18,19,20).
What are the key properties of benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate?
benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate has a molecular weight of 319.74 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate is sourced from PubChem (CID 15105070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).