tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate

C18H31NO3 — CID 11045091

IUPACtert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate
SMILESC=C(C)C[C@H]1CC[C@H]([C@@H](C)CC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H31NO3/c1-8-13(4)15-10-9-14(11-12(2)3)16(20)19(15)17(21)22-18(5,6)7/h13-15H,2,8-11H2,1,3-7H3/t13-,14+,15+/m0/s1
InChIKeyNSEJWBYYYCLAIC-RRFJBIMHSA-N
MW309.45 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate

tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate (PubChem CID 11045091) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate
PubChem CID11045091
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Nametert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate
SMILESC=C(C)C[C@H]1CC[C@H]([C@@H](C)CC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H31NO3/c1-8-13(4)15-10-9-14(11-12(2)3)16(20)19(15)17(21)22-18(5,6)7/h13-15H,2,8-11H2,1,3-7H3/t13-,14+,15+/m0/s1
InChIKeyNSEJWBYYYCLAIC-RRFJBIMHSA-N
XLogP4.54
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-acetyl-3-(3-acetyl-3-methyl-2-methylidene-4-oxopentyl)-2-oxopiperidine-1-carboxylate
CID 134853114
Tert-butyl 3-acetyl-3-(4-acetyl-4-methyl-5-oxohex-1-en-2-yl)-2-oxopiperidine-1-carboxylate
CID 134853116
t-Butyl (2s,3s)-2-isobutyl-5-oxo-3-(prop-1-en-2yl)pyrrolidine-1-carboxylate
CID 171975369
tert-butyl (2R,6S)-2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
CID 18718005
Tert-butyl 2-methyl-6-(2-methylbut-3-enoyl)piperidine-1-carboxylate
CID 22620187
Tert-butyl 2-butyl-4-methyl-6-oxopiperidine-1-carboxylate
CID 53635896
Tert-butyl 5-(2-methylprop-2-enyl)-2,4-dioxopiperidine-1-carboxylate
CID 90034664
Tert-butyl 4-acetyl-3-(3-methylidenepentan-2-yl)piperidine-1-carboxylate
CID 91175789
tert-butyl (1S,5R,6R,7S)-7-tert-butyl-3-oxo-5-prop-2-enyl-2-azabicyclo[4.2.0]octane-2-carboxylate
CID 134344510
tert-butyl (2S)-5-(cyclopentanecarbonyl)-2-ethenyl-4-oxopiperidine-1-carboxylate
CID 148864568
tert-butyl (2R)-2-[(2S)-butan-2-yl]-6-oxopiperidine-1-carboxylate
CID 11086336
tert-butyl (3S,6R)-6-methyl-2-oxo-3-prop-2-enylpiperidine-1-carboxylate
CID 11311332

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate (CID 11045091) is tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate is C=C(C)C[C@H]1CC[C@H]([C@@H](C)CC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate?
The InChIKey is NSEJWBYYYCLAIC-RRFJBIMHSA-N. The full InChI is InChI=1S/C18H31NO3/c1-8-13(4)15-10-9-14(11-12(2)3)16(20)19(15)17(21)22-18(5,6)7/h13-15H,2,8-11H2,1,3-7H3/t13-,14+,15+/m0/s1.
What are the key properties of tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate?
tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate has a molecular weight of 309.45 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,6R)-6-[(2S)-butan-2-yl]-3-(2-methylprop-2-enyl)-2-oxopiperidine-1-carboxylate is sourced from PubChem (CID 11045091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).