tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate

C18H27N3O4 — CID 113256670

IUPACtert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(NCc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(22)19-12-18(4,14-9-10-14)20-11-13-7-5-6-8-15(13)21(23)24/h5-8,14,20H,9-12H2,1-4H3,(H,19,22)
InChIKeySABGYXGRLIIQME-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.38
Rot. Bonds7

About tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate

tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate (PubChem CID 113256670) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate
PubChem CID113256670
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Nametert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(NCc1ccccc1[N+](=O)[O-])C1CC1
InChIInChI=1S/C18H27N3O4/c1-17(2,3)25-16(22)19-12-18(4,14-9-10-14)20-11-13-7-5-6-8-15(13)21(23)24/h5-8,14,20H,9-12H2,1-4H3,(H,19,22)
InChIKeySABGYXGRLIIQME-UHFFFAOYSA-N
XLogP3.38
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.38
H-Bond Donors ≤ 52
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

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CID 103790492
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tert-butyl N-[2-[(3-bromophenyl)methylamino]-2-cyclopropylpropyl]carbamate
CID 107252087
tert-butyl N-[2-cyclopropyl-2-(pyrimidin-4-ylmethylamino)propyl]carbamate
CID 107252088
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tert-butyl N-[2-cyclopropyl-2-[(5-methyl-2-pyridinyl)methylamino]propyl]carbamate
CID 103768694
tert-butyl (3R)-3-[(2-nitrophenyl)methylamino]pyrrolidine-1-carboxylate
CID 129194777
tert-butyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 133057744
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-nitrobenzoate
CID 66643062
tert-butyl N-[2-cyclopropyl-2-(1H-imidazol-5-ylmethylamino)propyl]carbamate
CID 103740239
tert-butyl N-[(2S)-2-cyclopropyl-2-[(1-methylpyrazol-4-yl)methylamino]propyl]carbamate
CID 124509244
tert-butyl N-[2-(butylamino)-2-cyclopropylpropyl]carbamate
CID 103761015

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate (CID 113256670) is tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCC(C)(NCc1ccccc1[N+](=O)[O-])C1CC1.
What is the InChIKey of tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate?
The InChIKey is SABGYXGRLIIQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-17(2,3)25-16(22)19-12-18(4,14-9-10-14)20-11-13-7-5-6-8-15(13)21(23)24/h5-8,14,20H,9-12H2,1-4H3,(H,19,22).
What are the key properties of tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate?
tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate has a molecular weight of 349.43 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-cyclopropyl-2-[(2-nitrophenyl)methylamino]propyl]carbamate is sourced from PubChem (CID 113256670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).