N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate

C16H17F3N3O3- — CID 154488816

IUPACN-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(N(C(=O)[O-])c1ccc2c(c1)NC[C@H](CCC#N)O2)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-15(2,16(17,18)19)22(14(23)24)10-5-6-13-12(8-10)21-9-11(25-13)4-3-7-20/h5-6,8,11,21H,3-4,9H2,1-2H3,(H,23,24)/p-1/t11-/m0/s1
InChIKeyXLHVZZGYYKSWHT-NSHDSACASA-M
MW356.32 g/mol
LogP2.65
Rot. Bonds4

About N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate

N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (PubChem CID 154488816) has the molecular formula C16H17F3N3O3- and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.

Molecular Properties

Compound NameN-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
PubChem CID154488816
Molecular FormulaC16H17F3N3O3-
Molecular Weight356.32 g/mol
Exact Mass356.12
IUPAC NameN-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate
SMILESCC(C)(N(C(=O)[O-])c1ccc2c(c1)NC[C@H](CCC#N)O2)C(F)(F)F
InChIInChI=1S/C16H18F3N3O3/c1-15(2,16(17,18)19)22(14(23)24)10-5-6-13-12(8-10)21-9-11(25-13)4-3-7-20/h5-6,8,11,21H,3-4,9H2,1-2H3,(H,23,24)/p-1/t11-/m0/s1
InChIKeyXLHVZZGYYKSWHT-NSHDSACASA-M
XLogP2.65
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.32
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The IUPAC name of N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate (CID 154488816) is N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate.
What is the SMILES notation for N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The canonical SMILES for N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is CC(C)(N(C(=O)[O-])c1ccc2c(c1)NC[C@H](CCC#N)O2)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
The InChIKey is XLHVZZGYYKSWHT-NSHDSACASA-M. The full InChI is InChI=1S/C16H18F3N3O3/c1-15(2,16(17,18)19)22(14(23)24)10-5-6-13-12(8-10)21-9-11(25-13)4-3-7-20/h5-6,8,11,21H,3-4,9H2,1-2H3,(H,23,24)/p-1/t11-/m0/s1.
What are the key properties of N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate?
N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate has a molecular weight of 356.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2-cyanoethyl)-3,4-dihydro-2H-1,4-benzoxazin-6-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 154488816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).