tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate

C15H21N3O5 — CID 175353189

IUPACtert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)16-11-5-4-6-12(13(11)18(20)21)17-7-9-22-10-8-17/h4-6H,7-10H2,1-3H3,(H,16,19)
InChIKeyJOAANOSVZIEJQQ-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.78
Rot. Bonds3

About tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate

tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate (PubChem CID 175353189) has the molecular formula C15H21N3O5 and a molecular weight of 323.35 g/mol. Its IUPAC name is tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
PubChem CID175353189
Molecular FormulaC15H21N3O5
Molecular Weight323.35 g/mol
Exact Mass323.15
IUPAC Nametert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(N2CCOCC2)c1[N+](=O)[O-]
InChIInChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)16-11-5-4-6-12(13(11)18(20)21)17-7-9-22-10-8-17/h4-6H,7-10H2,1-3H3,(H,16,19)
InChIKeyJOAANOSVZIEJQQ-UHFFFAOYSA-N
XLogP2.78
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.78
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'}

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Related Compounds

4-(3-fluoro-2-nitrophenyl)morpholine
CID 53255500
tert-butyl N-[5-(4-morpholin-4-yl-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]carbamate
CID 73425304
tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxobutan-2-yl]carbamate
CID 110425333
tert-butyl N-[6-(2-morpholin-4-ylanilino)-3-pyridinyl]carbamate
CID 113021128
ethyl N-(2-morpholin-4-yl-3-nitrophenyl)carbamate
CID 68819492
tert-butyl N-[3-methyl-1-(2-morpholin-4-ylanilino)-1-oxopentan-2-yl]carbamate
CID 76787165
[4-[3-(benzylamino)-2-nitrophenyl]piperazin-1-yl] 2,2-dimethylpropanoate
CID 174548750
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
tert-butyl N-[1-(oxolane-2-carbonyl)-3,4-dihydro-2H-quinolin-5-yl]carbamate
CID 122134015
tert-butyl N-[6-(1,4-oxazocan-4-yl)-2-pyridinyl]carbamate
CID 139373537
tert-butyl N-[4-[3-methyl-4-nitro-1-(2-trimethylsilylethoxymethyl)pyrazol-5-yl]-6-morpholin-4-yl-3-pyridinyl]carbamate
CID 171630167
tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
CID 174633578

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate?
The IUPAC name of tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate (CID 175353189) is tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate.
What is the SMILES notation for tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate?
The canonical SMILES for tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate is CC(C)(C)OC(=O)Nc1cccc(N2CCOCC2)c1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate?
The InChIKey is JOAANOSVZIEJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O5/c1-15(2,3)23-14(19)16-11-5-4-6-12(13(11)18(20)21)17-7-9-22-10-8-17/h4-6H,7-10H2,1-3H3,(H,16,19).
What are the key properties of tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate?
tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate has a molecular weight of 323.35 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-morpholin-4-yl-2-nitrophenyl)carbamate is sourced from PubChem (CID 175353189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).