tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate

C16H21NO4 — CID 140937790

IUPACtert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1coc2ccccc12
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-12(9-18)8-11-10-20-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyDZBVYUMMDVIANR-LBPRGKRZSA-N
MW291.35 g/mol
LogP2.86
Rot. Bonds4

About tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate (PubChem CID 140937790) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
PubChem CID140937790
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](CO)Cc1coc2ccccc12
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-12(9-18)8-11-10-20-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1
InChIKeyDZBVYUMMDVIANR-LBPRGKRZSA-N
XLogP2.86
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamate
CID 20744818
tert-butyl N-[(2S)-1-amino-3-(1-benzofuran-3-yl)propan-2-yl]carbamate;prop-2-enyl N-[(2S)-3-(1-benzofuran-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate;prop-2-enyl carbonochloridate
CID 159239866
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate;sulfane
CID 159653133
tert-butyl N-(1-hydroxy-3-naphthalen-1-ylpropan-2-yl)carbamate;ethoxymethoxyethane
CID 70370260
tert-butyl N-[(2S)-1-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]indol-3-yl]propan-2-yl]carbamate
CID 177310312
tert-butyl N-[(2R)-1-hydroxy-3-(4-phenylphenyl)propan-2-yl]carbamate
CID 71511817
tert-butyl N-[1-hydroxy-3-(2-tetradecoxyphenyl)propan-2-yl]carbamate
CID 21193346
tert-butyl N-[(2R)-4-(1-benzoselenophen-3-yl)-1-hydroxybutan-2-yl]carbamate
CID 71746734
tert-butyl N-[1-hydroxy-3-(4-iodophenyl)propan-2-yl]carbamate
CID 45358210
tert-butyl 3-(1-benzofuran-3-yl)-3-oxopropanoate
CID 22925275
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 15929386
tert-butyl N-(1-hydroxy-5,6-diphenylhexan-2-yl)carbamate
CID 19082099

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate (CID 140937790) is tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](CO)Cc1coc2ccccc12.
What is the InChIKey of tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate?
The InChIKey is DZBVYUMMDVIANR-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(19)17-12(9-18)8-11-10-20-14-7-5-4-6-13(11)14/h4-7,10,12,18H,8-9H2,1-3H3,(H,17,19)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate has a molecular weight of 291.35 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(1-benzofuran-3-yl)-3-hydroxypropan-2-yl]carbamate is sourced from PubChem (CID 140937790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).