tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate

C16H27NO4 — CID 90141016

IUPACtert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate
SMILESCCOC[C@@H](C)[C@@H](c1ccco1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-7-19-11-12(2)14(13-9-8-10-20-13)17(6)15(18)21-16(3,4)5/h8-10,12,14H,7,11H2,1-6H3/t12-,14+/m1/s1
InChIKeyBBXQWLJXADNVOR-OCCSQVGLSA-N
MW297.40 g/mol
LogP3.86
Rot. Bonds6

About tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate

tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate (PubChem CID 90141016) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate
PubChem CID90141016
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate
SMILESCCOC[C@@H](C)[C@@H](c1ccco1)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO4/c1-7-19-11-12(2)14(13-9-8-10-20-13)17(6)15(18)21-16(3,4)5/h8-10,12,14H,7,11H2,1-6H3/t12-,14+/m1/s1
InChIKeyBBXQWLJXADNVOR-OCCSQVGLSA-N
XLogP3.86
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (E,4R,5S)-5-(furan-2-yl)-4-methyl-5-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoate
CID 90122896
tert-butyl N-[3-[1-(furan-2-yl)ethylamino]propyl]-N-methylcarbamate
CID 103781251
tert-butyl N-ethyl-N-[3-[1-(furan-2-yl)ethylamino]propyl]carbamate
CID 103781324
tert-butyl N-(furan-2-yl)-N-(2-methylbutyl)carbamate
CID 155937072
tert-butyl N-[4-[2-[1-(furan-2-yl)ethyl-methylamino]-2-oxoethyl]phenyl]carbamate
CID 78852970
tert-butyl (2R,3R)-2-amino-3-(furan-2-yl)-3-hydroxypropanoate
CID 12071973
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoate
CID 4639500
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylmethoxybutanoic acid
CID 4623807
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-[(1R,2S)-1-[benzyl(hydroxy)amino]-1-(furan-2-yl)propan-2-yl]carbamate
CID 102069202
2-(1,2-diethoxyethyl)furan
CID 566398

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate (CID 90141016) is tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate is CCOC[C@@H](C)[C@@H](c1ccco1)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate?
The InChIKey is BBXQWLJXADNVOR-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-19-11-12(2)14(13-9-8-10-20-13)17(6)15(18)21-16(3,4)5/h8-10,12,14H,7,11H2,1-6H3/t12-,14+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate?
tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate has a molecular weight of 297.40 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2S)-3-ethoxy-1-(furan-2-yl)-2-methylpropyl]-N-methylcarbamate is sourced from PubChem (CID 90141016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).