tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate

C16H21ClFNO4 — CID 104855079

IUPACtert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
SMILESCOCC(CC(=O)c1ccc(F)c(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(21)19-11(9-22-4)8-14(20)10-5-6-13(18)12(17)7-10/h5-7,11H,8-9H2,1-4H3,(H,19,21)
InChIKeyMEYDYQRJNNDXCA-UHFFFAOYSA-N
MW345.80 g/mol
LogP3.59
Rot. Bonds6

About tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate (PubChem CID 104855079) has the molecular formula C16H21ClFNO4 and a molecular weight of 345.80 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
PubChem CID104855079
Molecular FormulaC16H21ClFNO4
Molecular Weight345.80 g/mol
Exact Mass345.11
IUPAC Nametert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
SMILESCOCC(CC(=O)c1ccc(F)c(Cl)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(21)19-11(9-22-4)8-14(20)10-5-6-13(18)12(17)7-10/h5-7,11H,8-9H2,1-4H3,(H,19,21)
InChIKeyMEYDYQRJNNDXCA-UHFFFAOYSA-N
XLogP3.59
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[4-(4-cyanophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855131
tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104855146
tert-butyl N-[4-(2-bromophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate
CID 104855081
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate
CID 123638035
tert-butyl (2R)-2-[(3-chloro-4-fluorobenzoyl)amino]propanoate
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tert-butyl N-(5-methoxy-1-oxo-1-pyridin-4-ylpentan-3-yl)carbamate
CID 104856519
tert-butyl N-[(2R)-1-hydroxy-4-(4-methylphenyl)-4-oxobutan-2-yl]carbamate
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1-(3-chloro-4-fluorophenyl)-4,4-dimethylpentane-1,3-dione
CID 28896606
tert-butyl N-[(Z)-[amino-(3-chloro-4-fluorophenyl)methylidene]amino]carbamate
CID 50998939
tert-butyl N-[(2S)-1-methoxybutan-2-yl]carbamate
CID 46941495
tert-butyl N-[(2R)-1-methoxy-3-phenylpropan-2-yl]carbamate
CID 162715602

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate (CID 104855079) is tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate is COCC(CC(=O)c1ccc(F)c(Cl)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
The InChIKey is MEYDYQRJNNDXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO4/c1-16(2,3)23-15(21)19-11(9-22-4)8-14(20)10-5-6-13(18)12(17)7-10/h5-7,11H,8-9H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate has a molecular weight of 345.80 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-chloro-4-fluorophenyl)-1-methoxy-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 104855079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).