3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid

C15H27N3O6 — CID 122604946

IUPAC3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)C1(NCCNC(=O)OC(C)(C)C)CCCN(C(=O)O)C1
InChIInChI=1S/C15H27N3O6/c1-14(2,3)24-12(20)16-7-8-17-15(11(19)23-4)6-5-9-18(10-15)13(21)22/h17H,5-10H2,1-4H3,(H,16,20)(H,21,22)
InChIKeyWFVNGHWIGAYGSM-UHFFFAOYSA-N
MW345.40 g/mol
LogP0.79
Rot. Bonds5

About 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid

3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid (PubChem CID 122604946) has the molecular formula C15H27N3O6 and a molecular weight of 345.40 g/mol. Its IUPAC name is 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid
PubChem CID122604946
Molecular FormulaC15H27N3O6
Molecular Weight345.40 g/mol
Exact Mass345.19
IUPAC Name3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)C1(NCCNC(=O)OC(C)(C)C)CCCN(C(=O)O)C1
InChIInChI=1S/C15H27N3O6/c1-14(2,3)24-12(20)16-7-8-17-15(11(19)23-4)6-5-9-18(10-15)13(21)22/h17H,5-10H2,1-4H3,(H,16,20)(H,21,22)
InChIKeyWFVNGHWIGAYGSM-UHFFFAOYSA-N
XLogP0.79
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 3-O-methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1,3-dicarboxylate
CID 134520739
tert-butyl N-[2-[[1-(hydroxymethyl)cyclohexyl]amino]ethyl]carbamate
CID 112555055
methyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylate
CID 59614777
tert-butyl N-[2-(azepane-1-carbonylamino)ethyl]carbamate
CID 108864437
tert-butyl 3-carbamoyl-3-(propylamino)piperidine-1-carboxylate
CID 79307958
methyl 1-(2-aminoacetyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 155783397
3-formyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylic acid
CID 166731741
methyl 1-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]cyclohexane-1-carboxylate
CID 22080602
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111738261
tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
CID 115671394
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533

Frequently Asked Questions

What is the IUPAC name of 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid?
The IUPAC name of 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid (CID 122604946) is 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid is COC(=O)C1(NCCNC(=O)OC(C)(C)C)CCCN(C(=O)O)C1.
What is the InChIKey of 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid?
The InChIKey is WFVNGHWIGAYGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O6/c1-14(2,3)24-12(20)16-7-8-17-15(11(19)23-4)6-5-9-18(10-15)13(21)22/h17H,5-10H2,1-4H3,(H,16,20)(H,21,22).
What are the key properties of 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid?
3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxycarbonyl-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 122604946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).