methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate

C14H25N3O5 — CID 86819682

IUPACmethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)N1CCNC(=O)CC1
InChIInChI=1S/C14H25N3O5/c1-14(2,3)22-13(20)16-9-10(12(19)21-4)17-7-5-11(18)15-6-8-17/h10H,5-9H2,1-4H3,(H,15,18)(H,16,20)
InChIKeyNKIDVBSLYFAZMB-UHFFFAOYSA-N
MW315.37 g/mol
LogP-0.13
Rot. Bonds4

About methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate

methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate (PubChem CID 86819682) has the molecular formula C14H25N3O5 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate
PubChem CID86819682
Molecular FormulaC14H25N3O5
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Namemethyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(CNC(=O)OC(C)(C)C)N1CCNC(=O)CC1
InChIInChI=1S/C14H25N3O5/c1-14(2,3)22-13(20)16-9-10(12(19)21-4)17-7-5-11(18)15-6-8-17/h10H,5-9H2,1-4H3,(H,15,18)(H,16,20)
InChIKeyNKIDVBSLYFAZMB-UHFFFAOYSA-N
XLogP-0.13
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate with MolForge

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Related Compounds

tert-butyl N-(3-amino-3-oxo-2-piperazin-1-ylpropyl)carbamate
CID 102730712
methyl (2S)-2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 126531451
tert-butyl N-[2-(2-oxoimidazolidin-1-yl)oxyethyl]carbamate
CID 178023400
tert-butyl N-[(4-methyl-7-oxo-1,4-diazepan-5-yl)methyl]carbamate
CID 142566979
2-(2,5-dioxopyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 169324201
methyl 2-iodo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 103493270
tert-butyl N-[(2S)-2-[(3R)-2-oxopyrrolidin-3-yl]butyl]carbamate
CID 23245298
methyl 2-bromo-3-(5-oxo-1,4-diazepan-1-yl)propanoate
CID 81099789
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
tert-butyl N-[(2R)-2-pyrrolidin-1-ylpropyl]carbamate
CID 174442745
methyl 2,3-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170380400
methyl (2S,3R)-2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 130935701

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate?
The IUPAC name of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate (CID 86819682) is methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate.
What is the SMILES notation for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate?
The canonical SMILES for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate is COC(=O)C(CNC(=O)OC(C)(C)C)N1CCNC(=O)CC1.
What is the InChIKey of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate?
The InChIKey is NKIDVBSLYFAZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O5/c1-14(2,3)22-13(20)16-9-10(12(19)21-4)17-7-5-11(18)15-6-8-17/h10H,5-9H2,1-4H3,(H,15,18)(H,16,20).
What are the key properties of methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate?
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate has a molecular weight of 315.37 g/mol, XLogP of -0.13, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-oxo-1,4-diazepan-1-yl)propanoate is sourced from PubChem (CID 86819682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).