1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate

C20H32N2O7 — CID 159247334

IUPAC1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate
SMILESC=CCOC(=O)C1(CNC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O7/c1-8-12-27-15(24)20(13-21-16(25)28-18(2,3)4)14(23)10-9-11-22(20)17(26)29-19(5,6)7/h8H,1,9-13H2,2-7H3,(H,21,25)
InChIKeyTXFGHHNXMAKGSI-UHFFFAOYSA-N
MW412.48 g/mol
LogP2.58
Rot. Bonds5

About 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate (PubChem CID 159247334) has the molecular formula C20H32N2O7 and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate
PubChem CID159247334
Molecular FormulaC20H32N2O7
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Name1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate
SMILESC=CCOC(=O)C1(CNC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O7/c1-8-12-27-15(24)20(13-21-16(25)28-18(2,3)4)14(23)10-9-11-22(20)17(26)29-19(5,6)7/h8H,1,9-13H2,2-7H3,(H,21,25)
InChIKeyTXFGHHNXMAKGSI-UHFFFAOYSA-N
XLogP2.58
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate 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

tert-butyl (2R)-2-benzyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 160694364
2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidine-2-carboxylic acid
CID 126961989
tert-butyl 2,2-bis(prop-2-enyl)pyrrolidine-1-carboxylate
CID 25155771
prop-2-enyl 1-[1-amino-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2-oxocycloheptane-1-carboxylate
CID 121408911
1-O-tert-butyl 2-O-prop-2-enyl 2-benzyl-4-(4-methylbenzoyl)-3-oxopiperazine-1,2-dicarboxylate
CID 159647203
3-O-tert-butyl 7-O-prop-2-enyl 9-oxo-3,7-diazabicyclo[3.3.1]nonane-3,7-dicarboxylate
CID 23569422
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
CID 161265874
tert-butyl 3,5-dioxo-4,4-bis(prop-2-enyl)piperidine-1-carboxylate
CID 171548647
tert-butyl N-(2-amino-2-oxoethyl)carbamate;ethane;prop-1-ene
CID 144701048
tert-butyl N-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethyl)carbamate
CID 171397407
prop-2-enyl N-[12-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentylamino]-12-oxododecyl]carbamate
CID 11634440
tert-butyl 8-oxo-1-azaspiro[4.4]nonane-1-carboxylate
CID 135395018

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate (CID 159247334) is 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate is C=CCOC(=O)C1(CNC(=O)OC(C)(C)C)C(=O)CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate?
The InChIKey is TXFGHHNXMAKGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O7/c1-8-12-27-15(24)20(13-21-16(25)28-18(2,3)4)14(23)10-9-11-22(20)17(26)29-19(5,6)7/h8H,1,9-13H2,2-7H3,(H,21,25).
What are the key properties of 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate has a molecular weight of 412.48 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-prop-2-enyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-oxopiperidine-1,2-dicarboxylate is sourced from PubChem (CID 159247334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).