methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate

C15H27N3O5 — CID 70113833

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCNC1
InChIInChI=1S/C15H27N3O5/c1-15(2,3)23-14(21)18-11(8-12(19)22-4)13(20)17-10-6-5-7-16-9-10/h10-11,16H,5-9H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyMIPKUSGCOCGIOG-UHFFFAOYSA-N
MW329.40 g/mol
LogP0.31
Rot. Bonds5

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate (PubChem CID 70113833) has the molecular formula C15H27N3O5 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
PubChem CID70113833
Molecular FormulaC15H27N3O5
Molecular Weight329.40 g/mol
Exact Mass329.20
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate
SMILESCOC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCNC1
InChIInChI=1S/C15H27N3O5/c1-15(2,3)23-14(21)18-11(8-12(19)22-4)13(20)17-10-6-5-7-16-9-10/h10-11,16H,5-9H2,1-4H3,(H,17,20)(H,18,21)
InChIKeyMIPKUSGCOCGIOG-UHFFFAOYSA-N
XLogP0.31
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
CID 157216314
tert-butyl N-[[(3R)-piperidin-3-yl]amino]carbamate
CID 71023711
methyl 3-oxo-3-(piperidin-3-ylamino)propanoate
CID 117126379
tert-butyl N-[azetidin-3-yl(piperidin-3-yl)methyl]carbamate
CID 52911112
4-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 4104742
1-O-tert-butyl 4-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 75487896
methyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(prop-2-ynylamino)butanoate
CID 46845659
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-3-ylacetate
CID 133063896
tert-butyl N-[(2R)-1-(cyclohexylamino)-4,4-dimethyl-1-oxopentan-2-yl]carbamate;carbonic acid
CID 68800624
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-piperidin-3-ylacetate
CID 133061149
carbanide;methyl 4-(ethylamino)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate;yttrium
CID 59932739

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate (CID 70113833) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate is COC(=O)CC(NC(=O)OC(C)(C)C)C(=O)NC1CCCNC1.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate?
The InChIKey is MIPKUSGCOCGIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O5/c1-15(2,3)23-14(21)18-11(8-12(19)22-4)13(20)17-10-6-5-7-16-9-10/h10-11,16H,5-9H2,1-4H3,(H,17,20)(H,18,21).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate has a molecular weight of 329.40 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-(piperidin-3-ylamino)butanoate is sourced from PubChem (CID 70113833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).