tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate

C20H28N4O5 — CID 175263698

IUPACtert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1CCCN(c2ccc(C(=O)C3CC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H28N4O5/c1-20(2,3)29-19(26)22-21-15-5-4-10-23(12-15)16-9-8-14(11-17(16)24(27)28)18(25)13-6-7-13/h8-9,11,13,15,21H,4-7,10,12H2,1-3H3,(H,22,26)
InChIKeyZRBGJIKKXFDKSH-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.19
Rot. Bonds6

About tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate

tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate (PubChem CID 175263698) has the molecular formula C20H28N4O5 and a molecular weight of 404.47 g/mol. Its IUPAC name is tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate
PubChem CID175263698
Molecular FormulaC20H28N4O5
Molecular Weight404.47 g/mol
Exact Mass404.21
IUPAC Nametert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate
SMILESCC(C)(C)OC(=O)NNC1CCCN(c2ccc(C(=O)C3CC3)cc2[N+](=O)[O-])C1
InChIInChI=1S/C20H28N4O5/c1-20(2,3)29-19(26)22-21-15-5-4-10-23(12-15)16-9-8-14(11-17(16)24(27)28)18(25)13-6-7-13/h8-9,11,13,15,21H,4-7,10,12H2,1-3H3,(H,22,26)
InChIKeyZRBGJIKKXFDKSH-UHFFFAOYSA-N
XLogP3.19
TPSA113.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
tert-butyl N-[[1-(3-fluoro-2-nitrophenyl)piperidin-3-yl]amino]carbamate
CID 174633578
tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[[1-(2-amino-4-benzoylphenyl)piperidin-3-yl]amino]carbamate
CID 174754982
4-[3-(methylamino)piperidin-1-yl]-3-nitrobenzamide
CID 62547613
tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
CID 164530093
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
N-cyclopentyl-3-nitro-4-piperidin-1-ylbenzamide
CID 23738990
N-cycloheptyl-3-nitro-4-piperidin-1-ylbenzamide
CID 7312159
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378878
[1-(cyclohexylamino)-1-oxopropan-2-yl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 42902111
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate (CID 175263698) is tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate is CC(C)(C)OC(=O)NNC1CCCN(c2ccc(C(=O)C3CC3)cc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate?
The InChIKey is ZRBGJIKKXFDKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5/c1-20(2,3)29-19(26)22-21-15-5-4-10-23(12-15)16-9-8-14(11-17(16)24(27)28)18(25)13-6-7-13/h8-9,11,13,15,21H,4-7,10,12H2,1-3H3,(H,22,26).
What are the key properties of tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate?
tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate has a molecular weight of 404.47 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[4-(cyclopropanecarbonyl)-2-nitrophenyl]piperidin-3-yl]amino]carbamate is sourced from PubChem (CID 175263698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).