tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate

C18H29NO3 — CID 163243478

IUPACtert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO3/c1-12(19-16(21)22-18(5,6)7)15(20)13-8-10-14(11-9-13)17(2,3)4/h8-12,15,20H,1-7H3,(H,19,21)/t12-,15-/m0/s1
InChIKeyAIKFCGSSZWQJBY-WFASDCNBSA-N
MW307.43 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate

tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate (PubChem CID 163243478) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate
PubChem CID163243478
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO3/c1-12(19-16(21)22-18(5,6)7)15(20)13-8-10-14(11-9-13)17(2,3)4/h8-12,15,20H,1-7H3,(H,19,21)/t12-,15-/m0/s1
InChIKeyAIKFCGSSZWQJBY-WFASDCNBSA-N
XLogP3.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2S)-1-hydroxy-1-(4-methylphenyl)propan-2-yl]carbamate
CID 126713923
tert-butyl N-[(1S,2R)-1-(4-bromophenyl)-1-hydroxypropan-2-yl]carbamate
CID 170565111
tert-butyl N-[(2S)-1-hydroxy-1-(3-methoxyphenyl)propan-2-yl]carbamate
CID 70799961
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 170565124
tert-butyl N-[(1R,2R)-1-hydroxy-3-methyl-1-phenylbutan-2-yl]carbamate
CID 102037533
tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
tert-butyl N-[(2S,3R)-3-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-yl]carbamate
CID 140541784
(2S,3R)-3-(4-aminophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 24720911
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate (CID 163243478) is tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)[C@H](O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate?
The InChIKey is AIKFCGSSZWQJBY-WFASDCNBSA-N. The full InChI is InChI=1S/C18H29NO3/c1-12(19-16(21)22-18(5,6)7)15(20)13-8-10-14(11-9-13)17(2,3)4/h8-12,15,20H,1-7H3,(H,19,21)/t12-,15-/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate has a molecular weight of 307.43 g/mol, XLogP of 3.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S)-1-(4-tert-butylphenyl)-1-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 163243478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).