tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate

C17H30N2O5 — CID 46219521

IUPACtert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate
SMILESC[C@@H]1C(=O)NCCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-11-12(20)18-10-8-9-17(11,13(21)23-15(2,3)4)19-14(22)24-16(5,6)7/h11H,8-10H2,1-7H3,(H,18,20)(H,19,22)/t11-,17+/m1/s1
InChIKeyIKTVTOFOWZCPTQ-DIFFPNOSSA-N
MW342.44 g/mol
LogP2.14
Rot. Bonds2

About tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate

tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate (PubChem CID 46219521) has the molecular formula C17H30N2O5 and a molecular weight of 342.44 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate
PubChem CID46219521
Molecular FormulaC17H30N2O5
Molecular Weight342.44 g/mol
Exact Mass342.22
IUPAC Nametert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate
SMILESC[C@@H]1C(=O)NCCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O5/c1-11-12(20)18-10-8-9-17(11,13(21)23-15(2,3)4)19-14(22)24-16(5,6)7/h11H,8-10H2,1-7H3,(H,18,20)(H,19,22)/t11-,17+/m1/s1
InChIKeyIKTVTOFOWZCPTQ-DIFFPNOSSA-N
XLogP2.14
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate with MolForge

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Related Compounds

2,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 64756805
tert-butyl N-[(1R,2R)-1-carbamoyl-2-methylcyclohexyl]carbamate
CID 95903186
tert-butyl N-(1-carbamoyl-2-methylcyclohexyl)carbamate
CID 86778100
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144
tert-butyl N-[(3R)-2-oxopyrrolidin-3-yl]carbamate
CID 10774403
ditert-butyl (1S,2S,5R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 86691260
ditert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]spiro[bicyclo[3.1.0]hexane-4,1'-cyclopropane]-2,6-dicarboxylate
CID 123698625
tert-butyl N-(3-ethylpiperidin-3-yl)carbamate
CID 84726051
tert-butyl N-(5-oxo-1,4-thiazocan-6-yl)carbamate;molecular hydrogen
CID 143233012
tert-butyl N-[2-(3-oxopiperazin-2-yl)ethyl]carbamate
CID 83670569
tert-butyl N-(3-azabicyclo[4.1.0]heptan-6-yl)carbamate
CID 59776920
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate (CID 46219521) is tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate is C[C@@H]1C(=O)NCCC[C@@]1(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate?
The InChIKey is IKTVTOFOWZCPTQ-DIFFPNOSSA-N. The full InChI is InChI=1S/C17H30N2O5/c1-11-12(20)18-10-8-9-17(11,13(21)23-15(2,3)4)19-14(22)24-16(5,6)7/h11H,8-10H2,1-7H3,(H,18,20)(H,19,22)/t11-,17+/m1/s1.
What are the key properties of tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate?
tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.14, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepane-4-carboxylate is sourced from PubChem (CID 46219521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).