tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate

C14H26N2O3 — CID 155935435

IUPACtert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC[C@H](C)[C@H]1C(=O)NCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-6-10(2)11-12(17)15-8-7-9-16(11)13(18)19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyQGXNECYFDHBTON-QWRGUYRKSA-N
MW270.37 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate

tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 155935435) has the molecular formula C14H26N2O3 and a molecular weight of 270.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID155935435
Molecular FormulaC14H26N2O3
Molecular Weight270.37 g/mol
Exact Mass270.19
IUPAC Nametert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC[C@H](C)[C@H]1C(=O)NCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H26N2O3/c1-6-10(2)11-12(17)15-8-7-9-16(11)13(18)19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,17)/t10-,11-/m0/s1
InChIKeyQGXNECYFDHBTON-QWRGUYRKSA-N
XLogP2.16
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2-(2-methoxy-2-oxoethyl)-3-oxopiperazine-1-carboxylate
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tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-[(4-methylhexan-2-ylamino)methyl]piperidine-1-carboxylate
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tert-butyl 4-[2-[(3R)-2-oxopiperidin-3-yl]ethyl]piperidine-1-carboxylate
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tert-butyl 2-(2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 141313979
tert-butyl 2-methyl-3-(2-methylpentan-3-ylamino)piperidine-1-carboxylate
CID 107256769
1-O-tert-butyl 2-O-methyl (2S)-1,4-diazepane-1,2-dicarboxylate
CID 86325147

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate (CID 155935435) is tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate is CC[C@H](C)[C@H]1C(=O)NCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is QGXNECYFDHBTON-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H26N2O3/c1-6-10(2)11-12(17)15-8-7-9-16(11)13(18)19-14(3,4)5/h10-11H,6-9H2,1-5H3,(H,15,17)/t10-,11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate?
tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 270.37 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-butan-2-yl]-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 155935435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).