tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate

C12H18N2O4S — CID 46201421

IUPACtert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
SMILESC[C@H]([C@H](NC(=O)OC(C)(C)C)c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-8(14(16)17)10(9-6-5-7-19-9)13-11(15)18-12(2,3)4/h5-8,10H,1-4H3,(H,13,15)/t8-,10+/m1/s1
InChIKeyNDBJCROLOKCDSG-SCZZXKLOSA-N
MW286.35 g/mol
LogP2.98
Rot. Bonds4

About tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate

tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate (PubChem CID 46201421) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
PubChem CID46201421
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Nametert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
SMILESC[C@H]([C@H](NC(=O)OC(C)(C)C)c1cccs1)[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-8(14(16)17)10(9-6-5-7-19-9)13-11(15)18-12(2,3)4/h5-8,10H,1-4H3,(H,13,15)/t8-,10+/m1/s1
InChIKeyNDBJCROLOKCDSG-SCZZXKLOSA-N
XLogP2.98
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-[(1R,2R)-2-nitro-1-phenylpropyl]carbamate
CID 102077718
tert-butyl N-(1-thiophen-2-ylethyl)carbamate
CID 63788673
tert-butyl N-[(1S,2S)-1-(4-methylphenyl)-2-nitropropyl]carbamate
CID 135055962
tert-butyl N-[(1S,2R)-1-(2-chlorophenyl)-2-nitropropyl]carbamate
CID 101454592
tert-butyl N-[(1R,2R)-1-(4-chlorophenyl)-2-nitropropyl]carbamate
CID 46201420
tert-butyl N-[2-(fluoren-9-ylideneamino)-1-thiophen-2-ylpropyl]carbamate
CID 143862681
(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-4-thiophen-2-ylbutanoic acid
CID 102516088
tert-butyl N-(1,3-dihydroxy-1-thiophen-2-ylpropan-2-yl)carbamate
CID 75586810
tert-butyl N-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]carbamate
CID 12071428
tert-butyl N-[1-(thiophen-2-ylamino)propan-2-yl]carbamate
CID 90458389
tert-butyl N-[2-(dimethylamino)-2-oxo-1-thiophen-2-ylethyl]carbamate
CID 68555774
thiophen-2-yl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 56997717

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate (CID 46201421) is tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate is C[C@H]([C@H](NC(=O)OC(C)(C)C)c1cccs1)[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate?
The InChIKey is NDBJCROLOKCDSG-SCZZXKLOSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-8(14(16)17)10(9-6-5-7-19-9)13-11(15)18-12(2,3)4/h5-8,10H,1-4H3,(H,13,15)/t8-,10+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate?
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate has a molecular weight of 286.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate is sourced from PubChem (CID 46201421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).