tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate

C16H27N3O5 — CID 113234444

IUPACtert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H27N3O5/c1-11(2)8-12(9-18-15(20)24-16(3,4)5)17-10-13-6-7-14(23-13)19(21)22/h6-7,11-12,17H,8-10H2,1-5H3,(H,18,20)
InChIKeyZTVXUPJCQGZXFL-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.22
Rot. Bonds8

About tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate

tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate (PubChem CID 113234444) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate
PubChem CID113234444
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Nametert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate
SMILESCC(C)CC(CNC(=O)OC(C)(C)C)NCc1ccc([N+](=O)[O-])o1
InChIInChI=1S/C16H27N3O5/c1-11(2)8-12(9-18-15(20)24-16(3,4)5)17-10-13-6-7-14(23-13)19(21)22/h6-7,11-12,17H,8-10H2,1-5H3,(H,18,20)
InChIKeyZTVXUPJCQGZXFL-UHFFFAOYSA-N
XLogP3.22
TPSA106.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentan-1-ol
CID 61245533
5-[[1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-ylamino]methyl]furan-2-carboxylic acid
CID 107251206
tert-butyl N-[2-[(2-bromophenyl)methylamino]-4-methylpentyl]carbamate
CID 107252268
tert-butyl N-[4-methyl-2-(3-methylbutan-2-ylamino)pentyl]carbamate
CID 103782936
tert-butyl N-[2-[(4-cyanothiophen-2-yl)methylamino]-4-methylpentyl]carbamate
CID 103724191
tert-butyl N-[(2S)-4-methyl-1-[(2E)-2-[(5-nitrofuran-2-yl)methylidene]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 56933867
tert-butyl N-[2-[[3-hydroxyimino-2-methyl-4-[(5-nitrofuran-2-yl)methoxy]butan-2-yl]amino]oxyethyl]carbamate
CID 73472651
tert-butyl N-[4-methyl-2-(5-methylhexan-2-ylamino)pentyl]carbamate
CID 107252263
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-[2-(3-methoxybutan-2-ylamino)-4-methylpentyl]carbamate
CID 103782950
tert-butyl N-[2-(1,1-dimethoxypropan-2-ylamino)-4-methylpentyl]carbamate
CID 107252224
tert-butyl N-[2-(1-cyclopropylethylamino)-4-methylpentyl]carbamate
CID 103729667

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate (CID 113234444) is tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate is CC(C)CC(CNC(=O)OC(C)(C)C)NCc1ccc([N+](=O)[O-])o1.
What is the InChIKey of tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate?
The InChIKey is ZTVXUPJCQGZXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-11(2)8-12(9-18-15(20)24-16(3,4)5)17-10-13-6-7-14(23-13)19(21)22/h6-7,11-12,17H,8-10H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate?
tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate has a molecular weight of 341.41 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-2-[(5-nitrofuran-2-yl)methylamino]pentyl]carbamate is sourced from PubChem (CID 113234444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).