tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate

C16H22ClNO3 — CID 146627934

IUPACtert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)cc(C2CCOCC2)c1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-14-9-12(8-13(17)10-14)11-4-6-20-7-5-11/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyHGTWQYSGUAIXCV-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.58
Rot. Bonds2

About tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate

tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate (PubChem CID 146627934) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate
PubChem CID146627934
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(Cl)cc(C2CCOCC2)c1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-14-9-12(8-13(17)10-14)11-4-6-20-7-5-11/h8-11H,4-7H2,1-3H3,(H,18,19)
InChIKeyHGTWQYSGUAIXCV-UHFFFAOYSA-N
XLogP4.58
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[3-[(1S,2S)-2-carbamoylcyclopropyl]-5-chlorophenyl]carbamate
CID 167229271
tert-butyl N-[3-chloro-5-(chloromethyl)phenyl]carbamate
CID 117236621
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
ethyl 2-[2,6-difluoro-4-(oxan-4-yl)phenyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazole-4-carboxylate
CID 70655731
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
tert-butyl N-(3-cyclopropyl-4-fluorophenyl)carbamate
CID 130848962
tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
CID 65142779
methyl 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
tert-butyl N-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]phenyl]carbamate
CID 59419458
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[2-[(3,5-dichlorophenyl)methylamino]cyclopropyl]carbamate
CID 107238188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate (CID 146627934) is tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(Cl)cc(C2CCOCC2)c1.
What is the InChIKey of tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate?
The InChIKey is HGTWQYSGUAIXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(19)18-14-9-12(8-13(17)10-14)11-4-6-20-7-5-11/h8-11H,4-7H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate?
tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate has a molecular weight of 311.81 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-chloro-5-(oxan-4-yl)phenyl]carbamate is sourced from PubChem (CID 146627934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).