tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C19H28F2N2O3 — CID 97020644

IUPACtert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C19H28F2N2O3/c1-11(12-8-9-13(20)14(21)10-12)22-16(24)15(18(2,3)4)23-17(25)26-19(5,6)7/h8-11,15H,1-7H3,(H,22,24)(H,23,25)/t11-,15+/m1/s1
InChIKeyVYGSYIFHUXGHFW-ABAIWWIYSA-N
MW370.44 g/mol
LogP4.08
Rot. Bonds4

About tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 97020644) has the molecular formula C19H28F2N2O3 and a molecular weight of 370.44 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID97020644
Molecular FormulaC19H28F2N2O3
Molecular Weight370.44 g/mol
Exact Mass370.21
IUPAC Nametert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESC[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(F)c(F)c1
InChIInChI=1S/C19H28F2N2O3/c1-11(12-8-9-13(20)14(21)10-12)22-16(24)15(18(2,3)4)23-17(25)26-19(5,6)7/h8-11,15H,1-7H3,(H,22,24)(H,23,25)/t11-,15+/m1/s1
InChIKeyVYGSYIFHUXGHFW-ABAIWWIYSA-N
XLogP4.08
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
tert-butyl N-[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamate
CID 86730150
tert-butyl N-[2-[[(1S)-1-(3,4-difluorophenyl)ethyl]amino]ethyl]carbamate
CID 124575856
(2S)-2-amino-N-[1-(3,4-difluorophenyl)ethyl]-3,3-dimethylbutanamide;hydrochloride
CID 119686370
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170584228
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
2-chloro-N-[1-(3,4-difluorophenyl)ethyl]propanamide
CID 43697344
tert-butyl N-[1-(4-fluorophenyl)ethyl]carbamate
CID 63787964
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966
tert-butyl N-[1-(3,4-difluoroanilino)-1-oxopropan-2-yl]carbamate
CID 43184932
N-[1-(3,4-difluorophenyl)ethyl]-2-ethylbutanamide
CID 78778244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 97020644) is tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is C[C@@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)(C)C)c1ccc(F)c(F)c1.
What is the InChIKey of tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is VYGSYIFHUXGHFW-ABAIWWIYSA-N. The full InChI is InChI=1S/C19H28F2N2O3/c1-11(12-8-9-13(20)14(21)10-12)22-16(24)15(18(2,3)4)23-17(25)26-19(5,6)7/h8-11,15H,1-7H3,(H,22,24)(H,23,25)/t11-,15+/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 370.44 g/mol, XLogP of 4.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 97020644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).