tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate

C17H26N2O7 — CID 102521028

IUPACtert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccco1)[C@](C)(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C17H26N2O7/c1-15(2,3)25-13(20)17(7,19(22)23)12(11-9-8-10-24-11)18-14(21)26-16(4,5)6/h8-10,12H,1-7H3,(H,18,21)/t12-,17-/m1/s1
InChIKeyJANFDNLQPKIDIS-SJKOYZFVSA-N
MW370.40 g/mol
LogP3.22
Rot. Bonds5

About tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate

tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate (PubChem CID 102521028) has the molecular formula C17H26N2O7 and a molecular weight of 370.40 g/mol. Its IUPAC name is tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate
PubChem CID102521028
Molecular FormulaC17H26N2O7
Molecular Weight370.40 g/mol
Exact Mass370.17
IUPAC Nametert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate
SMILESCC(C)(C)OC(=O)N[C@H](c1ccco1)[C@](C)(C(=O)OC(C)(C)C)[N+](=O)[O-]
InChIInChI=1S/C17H26N2O7/c1-15(2,3)25-13(20)17(7,19(22)23)12(11-9-8-10-24-11)18-14(21)26-16(4,5)6/h8-10,12H,1-7H3,(H,18,21)/t12-,17-/m1/s1
InChIKeyJANFDNLQPKIDIS-SJKOYZFVSA-N
XLogP3.22
TPSA120.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitro-3-phenylpropanoate
CID 140557328
dimethyl 2-fluoro-2-[(S)-furan-2-yl-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 154713410
tert-butyl N-[(1R,2R)-1-(furan-2-yl)-1-hydroxypropan-2-yl]carbamate
CID 170565124
tert-butyl N-[1-(furan-2-yl)-2-oxoethyl]carbamate
CID 130003969
[(2S,3R,4S)-4-(furan-2-yl)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl] 4-nitrobenzoate
CID 46210820
tert-butyl N-[(1S,2R)-3,3-difluoro-1-(furan-2-yl)-2-hydroxypropyl]carbamate
CID 23236676
tert-butyl N-[(1S)-1-(furan-2-yl)-3-hydroxypropyl]carbamate
CID 50941092
tert-butyl (2S,3S)-2-(fluoren-9-ylideneamino)-3-(furan-2-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102575578
tert-butyl N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
dimethyl 2-methyl-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]propanedioate
CID 102476683
tert-butyl N-[(1R,2R)-2-bromo-1-(4-methoxyphenyl)-2-nitropropyl]carbamate
CID 102203556
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate?
The IUPAC name of tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate (CID 102521028) is tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate.
What is the SMILES notation for tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate?
The canonical SMILES for tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate is CC(C)(C)OC(=O)N[C@H](c1ccco1)[C@](C)(C(=O)OC(C)(C)C)[N+](=O)[O-].
What is the InChIKey of tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate?
The InChIKey is JANFDNLQPKIDIS-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H26N2O7/c1-15(2,3)25-13(20)17(7,19(22)23)12(11-9-8-10-24-11)18-14(21)26-16(4,5)6/h8-10,12H,1-7H3,(H,18,21)/t12-,17-/m1/s1.
What are the key properties of tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate?
tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate has a molecular weight of 370.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-3-(furan-2-yl)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-nitropropanoate is sourced from PubChem (CID 102521028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).