carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate

C11H12ClN3O5 — CID 22940933

IUPACcarbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate
SMILESNC(=O)OC(=O)NC[C@@H](OC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O5/c12-7-3-1-6(2-4-7)8(19-9(13)16)5-15-11(18)20-10(14)17/h1-4,8H,5H2,(H2,13,16)(H2,14,17)(H,15,18)/t8-/m1/s1
InChIKeyPLQVWTRPXGJQEN-MRVPVSSYSA-N
MW301.69 g/mol
LogP1.28
Rot. Bonds4

About carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate

carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate (PubChem CID 22940933) has the molecular formula C11H12ClN3O5 and a molecular weight of 301.69 g/mol. Its IUPAC name is carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate.

Molecular Properties

Compound Namecarbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate
PubChem CID22940933
Molecular FormulaC11H12ClN3O5
Molecular Weight301.69 g/mol
Exact Mass301.05
IUPAC Namecarbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate
SMILESNC(=O)OC(=O)NC[C@@H](OC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H12ClN3O5/c12-7-3-1-6(2-4-7)8(19-9(13)16)5-15-11(18)20-10(14)17/h1-4,8H,5H2,(H2,13,16)(H2,14,17)(H,15,18)/t8-/m1/s1
InChIKeyPLQVWTRPXGJQEN-MRVPVSSYSA-N
XLogP1.28
TPSA133.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.69
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-(4-chlorophenyl)-2-hydroxyethyl] carbamate
CID 175035515
carbamoyl N-[2-carbamoyloxy-2-(2-chlorophenyl)ethyl]carbamate
CID 23292412
carbamoyl N-[2-carbamoyloxy-2-(3,4,5-trichlorothiophen-2-yl)ethyl]carbamate
CID 22598073
[(1S)-2-acetamido-1-(4-chlorophenyl)ethyl] acetate
CID 14954517
[(1R)-2-(carbamoylamino)-1-(4-ethylsulfonylphenyl)ethyl] carbamate
CID 175360295
[(1S)-1-(4-chlorophenyl)ethyl] carbamate
CID 174363782
carbamoyl N-[2-(2-chlorophenyl)-2-hydroxyethyl]carbamate
CID 23292408
2-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]-3-methoxypropanamide
CID 120990898
[(1R)-1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 7067068
[1-(4-chlorophenyl)-2-methoxy-2-oxoethyl]azanium
CID 4656134
tert-butyl N-[2-(4-chlorophenyl)-3-oxopropyl]carbamate
CID 19090869
3-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]cyclopentane-1-carboxamide
CID 119803119

Frequently Asked Questions

What is the IUPAC name of carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate?
The IUPAC name of carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate (CID 22940933) is carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate.
What is the SMILES notation for carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate?
The canonical SMILES for carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate is NC(=O)OC(=O)NC[C@@H](OC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate?
The InChIKey is PLQVWTRPXGJQEN-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H12ClN3O5/c12-7-3-1-6(2-4-7)8(19-9(13)16)5-15-11(18)20-10(14)17/h1-4,8H,5H2,(H2,13,16)(H2,14,17)(H,15,18)/t8-/m1/s1.
What are the key properties of carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate?
carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate has a molecular weight of 301.69 g/mol, XLogP of 1.28, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl N-[(2S)-2-carbamoyloxy-2-(4-chlorophenyl)ethyl]carbamate is sourced from PubChem (CID 22940933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).