tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate

C21H31N3O3 — CID 166903852

IUPACtert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(/C(=N/OCC2CC2)c2ccccc2)CC1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)27-20(25)22-18-11-13-24(14-12-18)19(17-7-5-4-6-8-17)23-26-15-16-9-10-16/h4-8,16,18H,9-15H2,1-3H3,(H,22,25)/b23-19+
InChIKeyMGAUXSOTGRULJI-FCDQGJHFSA-N
MW373.50 g/mol
LogP3.76
Rot. Bonds5

About tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate (PubChem CID 166903852) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate
PubChem CID166903852
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Nametert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(/C(=N/OCC2CC2)c2ccccc2)CC1
InChIInChI=1S/C21H31N3O3/c1-21(2,3)27-20(25)22-18-11-13-24(14-12-18)19(17-7-5-4-6-8-17)23-26-15-16-9-10-16/h4-8,16,18H,9-15H2,1-3H3,(H,22,25)/b23-19+
InChIKeyMGAUXSOTGRULJI-FCDQGJHFSA-N
XLogP3.76
TPSA63.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carbonyl]benzoic acid
CID 53256165
benzyl (4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 142005504
4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylic acid
CID 18784768
benzyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylate
CID 14555478
tert-butyl N-[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamate
CID 110874414
tert-butyl 4-(benzoylcarbamoylamino)piperidine-1-carboxylate
CID 58602980
tert-butyl N-[1-(3-iodobenzoyl)piperidin-4-yl]carbamate
CID 55868992
tert-butyl N-[1-(3,5-dimethoxy-4-phenylmethoxybenzoyl)piperidin-4-yl]carbamate
CID 55736788
tert-butyl N-[1-[2-(2-hydroxyphenyl)-2-oxoacetyl]piperidin-4-yl]carbamate
CID 167977498
tert-butyl N-(1-benzoylpiperidin-3-yl)carbamate
CID 60549057
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
tert-butyl N-[1-(benzenesulfonyl)piperidin-4-yl]carbamate
CID 46318295

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate (CID 166903852) is tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(/C(=N/OCC2CC2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate?
The InChIKey is MGAUXSOTGRULJI-FCDQGJHFSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-21(2,3)27-20(25)22-18-11-13-24(14-12-18)19(17-7-5-4-6-8-17)23-26-15-16-9-10-16/h4-8,16,18H,9-15H2,1-3H3,(H,22,25)/b23-19+.
What are the key properties of tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate has a molecular weight of 373.50 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(E)-N-(cyclopropylmethoxy)-C-phenylcarbonimidoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 166903852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).