tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate

C15H20ClNO3 — CID 117107577

IUPACtert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate
SMILESCC(CC=O)c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20ClNO3/c1-10(7-8-18)11-5-6-12(16)13(9-11)17-14(19)20-15(2,3)4/h5-6,8-10H,7H2,1-4H3,(H,17,19)
InChIKeyMAHMLIKLLPPCKX-UHFFFAOYSA-N
MW297.78 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate

tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate (PubChem CID 117107577) has the molecular formula C15H20ClNO3 and a molecular weight of 297.78 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate
PubChem CID117107577
Molecular FormulaC15H20ClNO3
Molecular Weight297.78 g/mol
Exact Mass297.11
IUPAC Nametert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate
SMILESCC(CC=O)c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C15H20ClNO3/c1-10(7-8-18)11-5-6-12(16)13(9-11)17-14(19)20-15(2,3)4/h5-6,8-10H,7H2,1-4H3,(H,17,19)
InChIKeyMAHMLIKLLPPCKX-UHFFFAOYSA-N
XLogP4.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.78
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2,5-dichlorophenyl)carbamate
CID 4935502
tert-butyl N-[2-chloro-5-(2-hydroxypropyl)phenyl]carbamate
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tert-butyl N-[5-(1-aminopropan-2-yl)-2-hydroxyphenyl]carbamate
CID 84711662
tert-butyl N-[5-(4-aminobutan-2-yl)-2-methylphenyl]carbamate
CID 115113575
tert-butyl N-[2-chloro-5-(methylcarbamoyl)phenyl]carbamate
CID 65142598
2-amino-3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117115210
tert-butyl N-(2-chloro-5-nitrophenyl)carbamate
CID 58553070
tert-butyl N-(2-chloro-4-fluoro-5-formylphenyl)carbamate
CID 84810121
ethyl 3-[4-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoate
CID 67067542
tert-butyl (3S)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate
CID 126504110
tert-butyl (3R)-3-[4-chloro-3-[[(2S)-4,4,4-trifluoro-3-methyl-2-(prop-2-enoxycarbonylamino)butanoyl]amino]phenyl]butanoate
CID 126504148
tert-butyl N-[2-chloro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117117411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate (CID 117107577) is tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate is CC(CC=O)c1ccc(Cl)c(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate?
The InChIKey is MAHMLIKLLPPCKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO3/c1-10(7-8-18)11-5-6-12(16)13(9-11)17-14(19)20-15(2,3)4/h5-6,8-10H,7H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate?
tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate has a molecular weight of 297.78 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-5-(4-oxobutan-2-yl)phenyl]carbamate is sourced from PubChem (CID 117107577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).