tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate

C16H22FNO3 — CID 146633877

IUPACtert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate
SMILESC[C@@H](CCNC(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-11(9-10-18-15(20)21-16(2,3)4)14(19)12-5-7-13(17)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyVVJBBLHPWUGKPC-NSHDSACASA-N
MW295.35 g/mol
LogP3.56
Rot. Bonds5

About tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate

tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate (PubChem CID 146633877) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate
PubChem CID146633877
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate
SMILESC[C@@H](CCNC(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-11(9-10-18-15(20)21-16(2,3)4)14(19)12-5-7-13(17)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,18,20)/t11-/m0/s1
InChIKeyVVJBBLHPWUGKPC-NSHDSACASA-N
XLogP3.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate (CID 146633877) is tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate is C[C@@H](CCNC(=O)OC(C)(C)C)C(=O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate?
The InChIKey is VVJBBLHPWUGKPC-NSHDSACASA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11(9-10-18-15(20)21-16(2,3)4)14(19)12-5-7-13(17)8-6-12/h5-8,11H,9-10H2,1-4H3,(H,18,20)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate?
tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate has a molecular weight of 295.35 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-4-(4-fluorophenyl)-3-methyl-4-oxobutyl]carbamate is sourced from PubChem (CID 146633877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).