tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate

C19H31NO3 — CID 106508886

IUPACtert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31NO3/c1-18(2,3)16-9-7-14(8-10-16)11-15(13-21)12-20-17(22)23-19(4,5)6/h7-10,15,21H,11-13H2,1-6H3,(H,20,22)
InChIKeyRZNPJCHEPNNLBP-UHFFFAOYSA-N
MW321.46 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate

tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate (PubChem CID 106508886) has the molecular formula C19H31NO3 and a molecular weight of 321.46 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
PubChem CID106508886
Molecular FormulaC19H31NO3
Molecular Weight321.46 g/mol
Exact Mass321.23
IUPAC Nametert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CO)Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H31NO3/c1-18(2,3)16-9-7-14(8-10-16)11-15(13-21)12-20-17(22)23-19(4,5)6/h7-10,15,21H,11-13H2,1-6H3,(H,20,22)
InChIKeyRZNPJCHEPNNLBP-UHFFFAOYSA-N
XLogP3.66
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.46
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-[(2,6-dichlorophenyl)methyl]-3-hydroxypropyl]carbamate
CID 106508926
methyl 4-[2-[(4-methylphenyl)methyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 153420318
tert-butyl N-[2-[(5-ethylthiophen-2-yl)methyl]-3-hydroxypropyl]carbamate
CID 106508909
N-[2-(hydroxymethyl)-3-[4-(trifluoromethyl)phenyl]propyl]acetamide
CID 82350242
tert-butyl N-[(2R)-2-(hydroxymethyl)-3-(2-methylpyrazol-3-yl)propyl]carbamate
CID 99801513
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl] acetate
CID 11832292
tert-butyl N-[2-(hydroxymethyl)-3-(1-methyltriazol-4-yl)propyl]carbamate
CID 107053943
tert-butyl N-[2-[(3-chloro-4-pyridinyl)methyl]-3-hydroxypropyl]carbamate
CID 106508919
tert-butyl N-[2-(hydroxymethyl)-3-(2-propan-2-yl-1,2,4-triazol-3-yl)propyl]carbamate
CID 106508993
tert-butyl N-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]propyl]carbamate
CID 107862352
(2S)-2-[(4-tert-butylphenyl)methyl]-3-chloropropan-1-ol
CID 15767040
tert-butyl N-[(2S)-2-amino-3-(4-hydroxyphenyl)propyl]carbamate
CID 154958411

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate (CID 106508886) is tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate is CC(C)(C)OC(=O)NCC(CO)Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate?
The InChIKey is RZNPJCHEPNNLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO3/c1-18(2,3)16-9-7-14(8-10-16)11-15(13-21)12-20-17(22)23-19(4,5)6/h7-10,15,21H,11-13H2,1-6H3,(H,20,22).
What are the key properties of tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate?
tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate has a molecular weight of 321.46 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-tert-butylphenyl)methyl]-3-hydroxypropyl]carbamate is sourced from PubChem (CID 106508886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).