tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate

C19H31NO4 — CID 102134510

IUPACtert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC[C@H]([C@H]2COC3(CCCCC3)O2)C1
InChIInChI=1S/C19H31NO4/c1-18(2,3)24-17(21)20-12-8-5-9-15(13-20)16-14-22-19(23-16)10-6-4-7-11-19/h5,8,15-16H,4,6-7,9-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyBOVFHJXVAOTOJW-JKSUJKDBSA-N
MW337.46 g/mol
LogP3.88
Rot. Bonds1

About tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate

tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate (PubChem CID 102134510) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate
PubChem CID102134510
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Nametert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC[C@H]([C@H]2COC3(CCCCC3)O2)C1
InChIInChI=1S/C19H31NO4/c1-18(2,3)24-17(21)20-12-8-5-9-15(13-20)16-14-22-19(23-16)10-6-4-7-11-19/h5,8,15-16H,4,6-7,9-14H2,1-3H3/t15-,16+/m0/s1
InChIKeyBOVFHJXVAOTOJW-JKSUJKDBSA-N
XLogP3.88
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl (3R)-3-(hydroxymethyl)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 102134519
tert-butyl (2R)-2-methyl-2,3,5,8-tetrahydro-1H-1,4-diazocine-4-carboxylate
CID 66727185
tert-butyl (9S,10R)-9,10-dihydroxy-7-azaspiro[4.6]undecane-7-carboxylate
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CID 73171544
1-O-tert-butyl 3-O-methyl (3S)-3,6-dihydro-2H-pyridine-1,3-dicarboxylate
CID 124604557
tert-butyl 4-amino-2-azaspiro[4.5]decane-2-carboxylate
CID 82380941
tert-butyl (3R)-3-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 95386953
tert-butyl (2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,5-dihydropyrrole-1-carboxylate
CID 11369225
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 158576626
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
(4aR,8R,8aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxycarbonyl]-4,4a,5,7,8,8a-hexahydro-[1,3]dioxino[5,4-c]pyridine-8-carboxylic acid
CID 10591426

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate (CID 102134510) is tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC[C@H]([C@H]2COC3(CCCCC3)O2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate?
The InChIKey is BOVFHJXVAOTOJW-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H31NO4/c1-18(2,3)24-17(21)20-12-8-5-9-15(13-20)16-14-22-19(23-16)10-6-4-7-11-19/h5,8,15-16H,4,6-7,9-14H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate?
tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate has a molecular weight of 337.46 g/mol, XLogP of 3.88, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2,3,4,7-tetrahydroazepine-1-carboxylate is sourced from PubChem (CID 102134510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).