tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate

C16H20N2O5 — CID 22144745

IUPACtert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate
SMILESCC(Cc1cc([N+](=O)[O-])cc2ccoc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O5/c1-10(17-15(19)23-16(2,3)4)7-12-9-13(18(20)21)8-11-5-6-22-14(11)12/h5-6,8-10H,7H2,1-4H3,(H,17,19)
InChIKeyDRJBZGHSQHHKFT-UHFFFAOYSA-N
MW320.35 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate

tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate (PubChem CID 22144745) has the molecular formula C16H20N2O5 and a molecular weight of 320.35 g/mol. Its IUPAC name is tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate
PubChem CID22144745
Molecular FormulaC16H20N2O5
Molecular Weight320.35 g/mol
Exact Mass320.14
IUPAC Nametert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate
SMILESCC(Cc1cc([N+](=O)[O-])cc2ccoc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20N2O5/c1-10(17-15(19)23-16(2,3)4)7-12-9-13(18(20)21)8-11-5-6-22-14(11)12/h5-6,8-10H,7H2,1-4H3,(H,17,19)
InChIKeyDRJBZGHSQHHKFT-UHFFFAOYSA-N
XLogP3.80
TPSA94.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 53.80
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-[1-(2-iodo-4-nitrophenyl)propan-2-yl]carbamate
CID 151813326
tert-butyl 4-[(5-nitro-1-benzofuran-7-yl)methyl]piperazine-1-carboxylate
CID 66893515
3-(2-methoxy-3,5-dinitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 10572127
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)(113C)propanoic acid
CID 165413550
tert-butyl N-[(1S)-1-(4-nitrophenyl)ethyl]carbamate
CID 54477088
tert-butyl N-[1-(2-chlorophenyl)propan-2-yl]carbamate
CID 63789387
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[(5-nitro-1-benzofuran-6-yl)sulfanyl]propanoic acid
CID 166124324
propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitrophenyl)propanoate
CID 76526890
tert-butyl N-[(2R)-1-(6-hydroxy-1H-indol-3-yl)propan-2-yl]carbamate
CID 166473311
7-(2-aminopropyl)-5-fluoro-1-benzofuran-3-carbonitrile;tert-butyl N-[1-(3-cyano-5-fluoro-1-benzofuran-7-yl)propan-2-yl]carbamate;hydrochloride
CID 70191002
2-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenyl]acetic acid
CID 129405884
tert-butyl N-[(1S,2R)-2-nitro-1-thiophen-2-ylpropyl]carbamate
CID 46201421

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate (CID 22144745) is tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate is CC(Cc1cc([N+](=O)[O-])cc2ccoc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate?
The InChIKey is DRJBZGHSQHHKFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(17-15(19)23-16(2,3)4)7-12-9-13(18(20)21)8-11-5-6-22-14(11)12/h5-6,8-10H,7H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate?
tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate has a molecular weight of 320.35 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-nitro-1-benzofuran-7-yl)propan-2-yl]carbamate is sourced from PubChem (CID 22144745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).