tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate

C9H16N2O4 — CID 89216650

IUPACtert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate
SMILESCON1NC(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C9H16N2O4/c1-9(2,3)15-8(13)6-5-7(12)11(10-6)14-4/h6,10H,5H2,1-4H3
InChIKeySVDWJEOSEQABLV-UHFFFAOYSA-N
MW216.24 g/mol
LogP-0.00
Rot. Bonds2

About tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate

tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate (PubChem CID 89216650) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate
PubChem CID89216650
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Nametert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate
SMILESCON1NC(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C9H16N2O4/c1-9(2,3)15-8(13)6-5-7(12)11(10-6)14-4/h6,10H,5H2,1-4H3
InChIKeySVDWJEOSEQABLV-UHFFFAOYSA-N
XLogP-0.00
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 5-0.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S)-2-oxoimidazolidine-4-carboxylate
CID 10511752
tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11820076
tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate
CID 161308597
tert-butyl (2R)-azetidine-2-carboxylate;hydrochloride
CID 146049865
tert-butyl 5-oxopiperazine-2-carboxylate
CID 103846290
tert-butyl 2,7-dioxo-1,3-diazepane-4-carboxylate
CID 170452721
tert-butyl 3-oxo-5,6,7,8-tetrahydro-2H-[1,2,4]triazolo[4,3-a]pyrazine-6-carboxylate
CID 91662912
tert-butyl 2-oxo-3-azabicyclo[4.1.0]heptane-4-carboxylate
CID 75302734
tert-butyl 1-methyl-2,5-dioxopyrrolidine-3-carboxylate
CID 46183778
tert-butyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 171397238
tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 164886554
3-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-1-carboxylic acid
CID 56621612

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate?
The IUPAC name of tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate (CID 89216650) is tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate is CON1NC(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate?
The InChIKey is SVDWJEOSEQABLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O4/c1-9(2,3)15-8(13)6-5-7(12)11(10-6)14-4/h6,10H,5H2,1-4H3.
What are the key properties of tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate?
tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate has a molecular weight of 216.24 g/mol, XLogP of -0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate is sourced from PubChem (CID 89216650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).