tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate

C17H26F2N2O3 — CID 170910729

IUPACtert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate
SMILESC[C@@H](N)c1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)C(C)(C)O)c1
InChIInChI=1S/C17H26F2N2O3/c1-10(20)11-7-12(17(18,19)16(5,6)23)9-13(8-11)21-14(22)24-15(2,3)4/h7-10,23H,20H2,1-6H3,(H,21,22)/t10-/m1/s1
InChIKeyGYPCZIKOPQPKHV-SNVBAGLBSA-N
MW344.40 g/mol
LogP3.92
Rot. Bonds4

About tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate

tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate (PubChem CID 170910729) has the molecular formula C17H26F2N2O3 and a molecular weight of 344.40 g/mol. Its IUPAC name is tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate
PubChem CID170910729
Molecular FormulaC17H26F2N2O3
Molecular Weight344.40 g/mol
Exact Mass344.19
IUPAC Nametert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate
SMILESC[C@@H](N)c1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)C(C)(C)O)c1
InChIInChI=1S/C17H26F2N2O3/c1-10(20)11-7-12(17(18,19)16(5,6)23)9-13(8-11)21-14(22)24-15(2,3)4/h7-10,23H,20H2,1-6H3,(H,21,22)/t10-/m1/s1
InChIKeyGYPCZIKOPQPKHV-SNVBAGLBSA-N
XLogP3.92
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]phenyl]carbamate
CID 66511950
[3-[(1R)-1-aminoethyl]-5-(trifluoromethyl)phenyl]carbamic acid
CID 174207086
tert-butyl N-[5-(1-aminoethyl)-2,3-dimethylphenyl]carbamate
CID 117110963
tert-butyl N-[2-amino-1-[3,5-bis(trifluoromethyl)phenyl]propyl]carbamate
CID 89199023
tert-butyl N-[3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]carbamate
CID 117236612
tert-butyl N-[3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 123753749
3-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]propanoic acid
CID 117450051
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 21111788
tert-butyl N-(4-propan-2-ylphenyl)carbamate
CID 10868278
tert-butyl N-[3,5-dichloro-4-(difluoromethoxy)phenyl]carbamate
CID 65142779
tert-butyl N-(3,5-dimethylphenyl)carbamate;ethane
CID 143766104

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate (CID 170910729) is tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate is C[C@@H](N)c1cc(NC(=O)OC(C)(C)C)cc(C(F)(F)C(C)(C)O)c1.
What is the InChIKey of tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate?
The InChIKey is GYPCZIKOPQPKHV-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H26F2N2O3/c1-10(20)11-7-12(17(18,19)16(5,6)23)9-13(8-11)21-14(22)24-15(2,3)4/h7-10,23H,20H2,1-6H3,(H,21,22)/t10-/m1/s1.
What are the key properties of tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate?
tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate has a molecular weight of 344.40 g/mol, XLogP of 3.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(1R)-1-aminoethyl]-5-(1,1-difluoro-2-hydroxy-2-methylpropyl)phenyl]carbamate is sourced from PubChem (CID 170910729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).