2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate

C14H16Cl3NO3 — CID 168926737

IUPAC2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate
SMILESO=C(NC1CC(OCc2ccccc2)C1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3NO3/c15-14(16,17)9-21-13(19)18-11-6-12(7-11)20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,19)
InChIKeyYFASJVOXTWILSG-UHFFFAOYSA-N
MW352.65 g/mol
LogP3.83
Rot. Bonds5

About 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate

2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate (PubChem CID 168926737) has the molecular formula C14H16Cl3NO3 and a molecular weight of 352.65 g/mol. Its IUPAC name is 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate.

Molecular Properties

Compound Name2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate
PubChem CID168926737
Molecular FormulaC14H16Cl3NO3
Molecular Weight352.65 g/mol
Exact Mass351.02
IUPAC Name2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate
SMILESO=C(NC1CC(OCc2ccccc2)C1)OCC(Cl)(Cl)Cl
InChIInChI=1S/C14H16Cl3NO3/c15-14(16,17)9-21-13(19)18-11-6-12(7-11)20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,19)
InChIKeyYFASJVOXTWILSG-UHFFFAOYSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.65
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
2,2,2-trichloroethyl N-[(3R,4R,5S,6R)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]carbamate
CID 163299962
(Z)-2-amino-3-[(3-phenylmethoxycyclobutyl)amino]but-2-enoic acid
CID 164920377
2,2,2-trichloroethyl N-[(2S,3R,4R,5S,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-propan-2-yloxyoxan-3-yl]carbamate
CID 102322591
2,2,2-trichloroethyl N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-phenylmethoxyoxan-3-yl]carbamate
CID 134811761
3-phenylmethoxycyclobutane-1-carboxamide
CID 121012391
benzyl N-(3-iodocyclobutyl)carbamate
CID 177035256
benzyl N-(3-aminocyclobutyl)carbamate;hydrochloride
CID 122164408
[(3R,4R,5S,6R)-2-bromo-5-phenylmethoxy-6-(phenylmethoxymethyl)-3-(2,2,2-trichloroethoxycarbonylamino)oxan-4-yl] 2,2,2-trichloroethyl carbonate
CID 10771492
N-(3-phenylmethoxycyclobutyl)pyrimidine-5-carboxamide
CID 91545004
[(1S,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl] formate
CID 86744910
(1S,3R,4R)-4-amino-3-hydroxy-N-(3-phenylmethoxycyclobutyl)cyclohexane-1-carboxamide
CID 155491744

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate?
The IUPAC name of 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate (CID 168926737) is 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate.
What is the SMILES notation for 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate?
The canonical SMILES for 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate is O=C(NC1CC(OCc2ccccc2)C1)OCC(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate?
The InChIKey is YFASJVOXTWILSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO3/c15-14(16,17)9-21-13(19)18-11-6-12(7-11)20-8-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2,(H,18,19).
What are the key properties of 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate?
2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate has a molecular weight of 352.65 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroethyl N-(3-phenylmethoxycyclobutyl)carbamate is sourced from PubChem (CID 168926737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).