tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate

C18H28N2O6 — CID 175113640

IUPACtert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate
SMILESCCCCOC(C)c1cc(OC)c(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N2O6/c1-7-8-9-25-12(2)13-10-16(24-6)14(11-15(13)20(22)23)19-17(21)26-18(3,4)5/h10-12H,7-9H2,1-6H3,(H,19,21)
InChIKeyKQVFOSBSDCUZCV-UHFFFAOYSA-N
MW368.43 g/mol
LogP4.83
Rot. Bonds8

About tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate

tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate (PubChem CID 175113640) has the molecular formula C18H28N2O6 and a molecular weight of 368.43 g/mol. Its IUPAC name is tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate
PubChem CID175113640
Molecular FormulaC18H28N2O6
Molecular Weight368.43 g/mol
Exact Mass368.19
IUPAC Nametert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate
SMILESCCCCOC(C)c1cc(OC)c(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H28N2O6/c1-7-8-9-25-12(2)13-10-16(24-6)14(11-15(13)20(22)23)19-17(21)26-18(3,4)5/h10-12H,7-9H2,1-6H3,(H,19,21)
InChIKeyKQVFOSBSDCUZCV-UHFFFAOYSA-N
XLogP4.83
TPSA99.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
tert-butyl N-(4-bromo-2-methoxy-5-nitrophenyl)carbamate;tert-butyl N-[4-(1-butoxyethenyl)-2-methoxy-5-nitrophenyl]carbamate;1-ethenoxybutane
CID 161277164
tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate
CID 178145833
tert-butyl N-[4,5-bis(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 156778145
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
tert-butyl N-(4-chloro-5-ethoxy-2-nitrophenyl)carbamate
CID 69489069
ethyl 2-(4-acetamido-5-methoxy-2-nitrophenyl)-2-cyanoacetate
CID 122508090
tert-butyl N-[4-iodo-5-(2-methoxyethoxy)-2-nitrophenyl]carbamate
CID 70002363
tert-butyl 4-acetamido-2-butoxy-5-nitrobenzoate
CID 155680052
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[5-(hexylamino)-2-methoxyphenyl]carbamate
CID 107239632
tert-butyl N-[4-[(2-butoxy-5-methoxyphenyl)carbamoyl]phenyl]carbamate
CID 35363555

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate (CID 175113640) is tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate is CCCCOC(C)c1cc(OC)c(NC(=O)OC(C)(C)C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate?
The InChIKey is KQVFOSBSDCUZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O6/c1-7-8-9-25-12(2)13-10-16(24-6)14(11-15(13)20(22)23)19-17(21)26-18(3,4)5/h10-12H,7-9H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate?
tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate has a molecular weight of 368.43 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(1-butoxyethyl)-2-methoxy-5-nitrophenyl]carbamate is sourced from PubChem (CID 175113640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).