2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

C17H31N3O5 — CID 108567446

IUPAC2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31N3O5/c1-13(2)12-24-16(23)20-10-8-19(9-11-20)14(21)6-7-18-15(22)25-17(3,4)5/h13H,6-12H2,1-5H3,(H,18,22)
InChIKeyXMTOQJONDWFWTL-UHFFFAOYSA-N
MW357.45 g/mol
LogP1.84
Rot. Bonds5

About 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate

2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (PubChem CID 108567446) has the molecular formula C17H31N3O5 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
PubChem CID108567446
Molecular FormulaC17H31N3O5
Molecular Weight357.45 g/mol
Exact Mass357.23
IUPAC Name2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
SMILESCC(C)COC(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H31N3O5/c1-13(2)12-24-16(23)20-10-8-19(9-11-20)14(21)6-7-18-15(22)25-17(3,4)5/h13H,6-12H2,1-5H3,(H,18,22)
InChIKeyXMTOQJONDWFWTL-UHFFFAOYSA-N
XLogP1.84
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

butyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate
CID 108567453
tert-butyl N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689329
tert-butyl N-[3-[4-(3-methylbut-2-enoyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918938
tert-butyl N-[3-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazin-1-yl]-3-oxopropyl]carbamate
CID 55452043
tert-butyl N-[3-[4-[(E)-but-2-enoyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 108918937
tert-butyl N-[3-[4-[2-(cyclopropylamino)-2-oxoacetyl]piperazin-1-yl]-3-oxopropyl]carbamate
CID 55734190
tert-butyl N-[3-(4-ethenylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 172590820
tert-butyl N-[3-(3,5-dimethylpiperidin-1-yl)-3-oxopropyl]carbamate
CID 24689282
tert-butyl N-[2-[(3-oxo-3-pyrrolidin-1-ylpropyl)amino]propyl]carbamate
CID 103387449
tert-butyl N-(5-oxo-5-pyrrolidin-1-ylpentyl)carbamate
CID 22027804
tert-butyl N-[4-(azepan-1-yl)-4-oxobutyl]carbamate
CID 24688946
2-methylpropyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 58333495

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate (CID 108567446) is 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is CC(C)COC(=O)N1CCN(C(=O)CCNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
The InChIKey is XMTOQJONDWFWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O5/c1-13(2)12-24-16(23)20-10-8-19(9-11-20)14(21)6-7-18-15(22)25-17(3,4)5/h13H,6-12H2,1-5H3,(H,18,22).
What are the key properties of 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate?
2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate has a molecular weight of 357.45 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 108567446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).