tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate

C17H25N2O6P — CID 58071480

IUPACtert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate
SMILESCOc1cc(P2(=O)CCC(NC(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H25N2O6P/c1-17(2,3)25-16(20)18-12-7-9-26(23,10-8-12)13-5-6-14(19(21)22)15(11-13)24-4/h5-6,11-12H,7-10H2,1-4H3,(H,18,20)
InChIKeyNUMDBQIXBIIKBD-UHFFFAOYSA-N
MW384.37 g/mol
LogP3.28
Rot. Bonds4

About tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate

tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate (PubChem CID 58071480) has the molecular formula C17H25N2O6P and a molecular weight of 384.37 g/mol. Its IUPAC name is tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate
PubChem CID58071480
Molecular FormulaC17H25N2O6P
Molecular Weight384.37 g/mol
Exact Mass384.15
IUPAC Nametert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate
SMILESCOc1cc(P2(=O)CCC(NC(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H25N2O6P/c1-17(2,3)25-16(20)18-12-7-9-26(23,10-8-12)13-5-6-14(19(21)22)15(11-13)24-4/h5-6,11-12H,7-10H2,1-4H3,(H,18,20)
InChIKeyNUMDBQIXBIIKBD-UHFFFAOYSA-N
XLogP3.28
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.37
LogP ≤ 53.28
H-Bond Donors ≤ 51
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'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
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tert-butyl N-[4-(2-nitroanilino)cyclohexyl]carbamate
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tert-butyl N-[4-(4-methyl-2-nitroanilino)cyclohexyl]carbamate
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tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-4-yl]carbamate
CID 133328190
tert-butyl N-[1-(4-methyl-3-nitrobenzoyl)piperidin-4-yl]carbamate
CID 55736035
tert-butyl N-[4-[(2-amino-3-nitrobenzoyl)amino]cyclohexyl]carbamate
CID 150638066
tert-butyl N-[4-(2-bromo-5-nitroanilino)cyclohexyl]carbamate
CID 113267947
tert-butyl N-[(4-methoxy-3-nitrophenyl)methyl]carbamate
CID 22981317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate (CID 58071480) is tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate is COc1cc(P2(=O)CCC(NC(=O)OC(C)(C)C)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate?
The InChIKey is NUMDBQIXBIIKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N2O6P/c1-17(2,3)25-16(20)18-12-7-9-26(23,10-8-12)13-5-6-14(19(21)22)15(11-13)24-4/h5-6,11-12H,7-10H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate?
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate has a molecular weight of 384.37 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-1-oxo-1λ5-phosphinan-4-yl]carbamate is sourced from PubChem (CID 58071480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).