tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate

C13H21NO4 — CID 164822270

IUPACtert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate
SMILESCC/C(O)=C1\CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H21NO4/c1-5-10(15)9-8-14(7-6-11(9)16)12(17)18-13(2,3)4/h15H,5-8H2,1-4H3/b10-9-
InChIKeyKVODAVATQBDQJS-KTKRTIGZSA-N
MW255.31 g/mol
LogP2.42
Rot. Bonds1

About tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate

tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate (PubChem CID 164822270) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate
PubChem CID164822270
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate
SMILESCC/C(O)=C1\CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C13H21NO4/c1-5-10(15)9-8-14(7-6-11(9)16)12(17)18-13(2,3)4/h15H,5-8H2,1-4H3/b10-9-
InChIKeyKVODAVATQBDQJS-KTKRTIGZSA-N
XLogP2.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 82588780
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 4-(chloromethyl)-5-fluoro-3,6-dihydro-2H-pyridine-1-carboxylate
CID 135152108
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
4-(methoxymethoxy)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 150784912
tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
tert-butyl 4,4-dimethyl-3-oxopiperidine-1-carboxylate
CID 86276531
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
CID 22849736

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate (CID 164822270) is tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate is CC/C(O)=C1\CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate?
The InChIKey is KVODAVATQBDQJS-KTKRTIGZSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-10(15)9-8-14(7-6-11(9)16)12(17)18-13(2,3)4/h15H,5-8H2,1-4H3/b10-9-.
What are the key properties of tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate?
tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 164822270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).