1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid

C17H29N3O6 — CID 90014633

IUPAC1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H29N3O6/c1-16(2,3)25-14(23)18-13(19-15(24)26-17(4,5)6)20-9-7-11(8-10-20)12(21)22/h11H,7-10H2,1-6H3,(H,21,22)(H,18,19,23,24)
InChIKeyOWKXYOAEYHHLCN-UHFFFAOYSA-N
MW371.43 g/mol
LogP2.60
Rot. Bonds1

About 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid

1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid (PubChem CID 90014633) has the molecular formula C17H29N3O6 and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid
PubChem CID90014633
Molecular FormulaC17H29N3O6
Molecular Weight371.43 g/mol
Exact Mass371.21
IUPAC Name1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC(C(=O)O)CC1
InChIInChI=1S/C17H29N3O6/c1-16(2,3)25-14(23)18-13(19-15(24)26-17(4,5)6)20-9-7-11(8-10-20)12(21)22/h11H,7-10H2,1-6H3,(H,21,22)(H,18,19,23,24)
InChIKeyOWKXYOAEYHHLCN-UHFFFAOYSA-N
XLogP2.60
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid;piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 161476919
1-[(tert-Butoxy)carbonyl]-2-{[(tert-butoxy)-carbonyl]amino}piperidine-4-carboxylic acid
CID 51000247
3-[1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidin-4-yl]propanoic acid
CID 53878875
1-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid
CID 53949097
tert-butyl N-[(4-carbamoylpiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 60075102
1-(N,N'-Bis(tert-butoxycarbonyl)carbamimidoyl)piperidine-4-carboxylic acid
CID 131736299
1-[N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid
CID 145840732
tert-butyl N-[(4-formylpiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 148092844
1-[N,N'-bis(2-methylpropoxycarbonyl)carbamimidoyl]piperidine-4-carboxylic acid
CID 173532938
[C-(4-formylpiperidin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbonimidoyl]carbamic acid
CID 173933261
tert-butyl (NE)-N-[(4-carbamoylpiperidin-1-yl)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 10133744
ethyl 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylate
CID 11133112

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid (CID 90014633) is 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid?
The InChIKey is OWKXYOAEYHHLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O6/c1-16(2,3)25-14(23)18-13(19-15(24)26-17(4,5)6)20-9-7-11(8-10-20)12(21)22/h11H,7-10H2,1-6H3,(H,21,22)(H,18,19,23,24).
What are the key properties of 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid?
1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid has a molecular weight of 371.43 g/mol, XLogP of 2.60, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 90014633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).