tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate

C16H25NO3 — CID 102037533

IUPACtert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-11(2)13(17-15(19)20-16(3,4)5)14(18)12-9-7-6-8-10-12/h6-11,13-14,18H,1-5H3,(H,17,19)/t13-,14-/m1/s1
InChIKeyRKEKGZLASIGHHT-ZIAGYGMSSA-N
MW279.38 g/mol
LogP3.27
Rot. Bonds4

About tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate

tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate (PubChem CID 102037533) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
PubChem CID102037533
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
SMILESCC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccccc1
InChIInChI=1S/C16H25NO3/c1-11(2)13(17-15(19)20-16(3,4)5)14(18)12-9-7-6-8-10-12/h6-11,13-14,18H,1-5H3,(H,17,19)/t13-,14-/m1/s1
InChIKeyRKEKGZLASIGHHT-ZIAGYGMSSA-N
XLogP3.27
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-(1-amino-3-methyl-1-phenylbutan-2-yl)carbamate
CID 102537977
tert-butyl N-[(1R)-1-phenylethyl]carbamate;ethane
CID 143116605
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoic acid
CID 56828048
tert-butyl N-[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamate
CID 59875757
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetic acid;hydrochloride
CID 13017724
tert-butyl N-[(2S)-1-oxo-1-[[(1R)-1-phenylethyl]amino]propan-2-yl]carbamate
CID 26791694
tert-butyl N-[(E,1R,2S)-1-hydroxy-1,4-diphenylbut-3-en-2-yl]carbamate
CID 122224320
tert-butyl N-[(1R,2R)-2-amino-1-phenylpropyl]carbamate
CID 102077726
tert-butyl N-(2-amino-2-hydroxy-1-phenylethyl)carbamate
CID 20805642
tert-butyl N-(1-hydroxy-3-methylsulfonyl-1-phenylpropan-2-yl)carbamate
CID 67674138
benzyl carbamate;2,4-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 143560151

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate (CID 102037533) is tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate is CC(C)[C@@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccccc1.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate?
The InChIKey is RKEKGZLASIGHHT-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11(2)13(17-15(19)20-16(3,4)5)14(18)12-9-7-6-8-10-12/h6-11,13-14,18H,1-5H3,(H,17,19)/t13-,14-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate?
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate has a molecular weight of 279.38 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate is sourced from PubChem (CID 102037533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).