benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate

C18H25F3N2O3 — CID 70331789

IUPACbenzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate
SMILESCN(C[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)CC(F)(F)F
InChIInChI=1S/C18H25F3N2O3/c1-17(2,3)14(11-23(4)15(24)10-18(19,20)21)22-16(25)26-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,22,25)/t14-/m1/s1
InChIKeyYGVSRNHPFLPWOY-CQSZACIVSA-N
MW374.40 g/mol
LogP3.74
Rot. Bonds6

About benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate

benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate (PubChem CID 70331789) has the molecular formula C18H25F3N2O3 and a molecular weight of 374.40 g/mol. Its IUPAC name is benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate
PubChem CID70331789
Molecular FormulaC18H25F3N2O3
Molecular Weight374.40 g/mol
Exact Mass374.18
IUPAC Namebenzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate
SMILESCN(C[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)CC(F)(F)F
InChIInChI=1S/C18H25F3N2O3/c1-17(2,3)14(11-23(4)15(24)10-18(19,20)21)22-16(25)26-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,22,25)/t14-/m1/s1
InChIKeyYGVSRNHPFLPWOY-CQSZACIVSA-N
XLogP3.74
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate (CID 70331789) is benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate is CN(C[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C)C(=O)CC(F)(F)F.
What is the InChIKey of benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate?
The InChIKey is YGVSRNHPFLPWOY-CQSZACIVSA-N. The full InChI is InChI=1S/C18H25F3N2O3/c1-17(2,3)14(11-23(4)15(24)10-18(19,20)21)22-16(25)26-12-13-8-6-5-7-9-13/h5-9,14H,10-12H2,1-4H3,(H,22,25)/t14-/m1/s1.
What are the key properties of benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate?
benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate has a molecular weight of 374.40 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-3,3-dimethyl-1-[methyl(3,3,3-trifluoropropanoyl)amino]butan-2-yl]carbamate is sourced from PubChem (CID 70331789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).