tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate

C11H16N2O4S — CID 101396597

IUPACtert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C11H16N2O4S/c1-11(2,3)17-10(14)12-8(7-13(15)16)9-5-4-6-18-9/h4-6,8H,7H2,1-3H3,(H,12,14)/t8-/m1/s1
InChIKeyBRSDYFWWWXUQNO-MRVPVSSYSA-N
MW272.33 g/mol
LogP2.59
Rot. Bonds4

About tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate

tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate (PubChem CID 101396597) has the molecular formula C11H16N2O4S and a molecular weight of 272.33 g/mol. Its IUPAC name is tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate
PubChem CID101396597
Molecular FormulaC11H16N2O4S
Molecular Weight272.33 g/mol
Exact Mass272.08
IUPAC Nametert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1cccs1
InChIInChI=1S/C11H16N2O4S/c1-11(2,3)17-10(14)12-8(7-13(15)16)9-5-4-6-18-9/h4-6,8H,7H2,1-3H3,(H,12,14)/t8-/m1/s1
InChIKeyBRSDYFWWWXUQNO-MRVPVSSYSA-N
XLogP2.59
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 52.59
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate (CID 101396597) is tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C[N+](=O)[O-])c1cccs1.
What is the InChIKey of tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate?
The InChIKey is BRSDYFWWWXUQNO-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H16N2O4S/c1-11(2,3)17-10(14)12-8(7-13(15)16)9-5-4-6-18-9/h4-6,8H,7H2,1-3H3,(H,12,14)/t8-/m1/s1.
What are the key properties of tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate?
tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate has a molecular weight of 272.33 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-2-nitro-1-thiophen-2-ylethyl]carbamate is sourced from PubChem (CID 101396597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).