ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate

C8H14N2O3 — CID 134876877

IUPACethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1NNC(=O)C1(C)C
InChIInChI=1S/C8H14N2O3/c1-4-13-6(11)5-8(2,3)7(12)10-9-5/h5,9H,4H2,1-3H3,(H,10,12)/t5-/m1/s1
InChIKeyDHHUUVHEIWLBCS-RXMQYKEDSA-N
MW186.21 g/mol
LogP-0.42
Rot. Bonds2

About ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate

ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate (PubChem CID 134876877) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate
PubChem CID134876877
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Nameethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1NNC(=O)C1(C)C
InChIInChI=1S/C8H14N2O3/c1-4-13-6(11)5-8(2,3)7(12)10-9-5/h5,9H,4H2,1-3H3,(H,10,12)/t5-/m1/s1
InChIKeyDHHUUVHEIWLBCS-RXMQYKEDSA-N
XLogP-0.42
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R)-2,2-dimethylcyclopropane-1-carboxylate
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CID 105360360
ethyl 3-hydroxy-3-methylpyrrolidine-2-carboxylate
CID 10877618
ethyl 2-amino-2-methylcyclopropane-1-carboxylate
CID 70501712
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl 9,9-dimethyl-3-oxo-2-azaspiro[4.4]nonane-1-carboxylate
CID 105360094
ethyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
CID 163225870
ethyl 3-oxo-2-azaspiro[4.7]dodecane-1-carboxylate
CID 105360328
ethyl 3,3-dimethyl-2,5-dioxo-1,4-dihydro-1-benzazepine-4-carboxylate
CID 59851585
ethyl 3-(4-fluorophenyl)-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 105360222
ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate
CID 101392583
ethyl 5,6-dimethyl-2,4-dioxo-1H-pyridine-3-carboxylate
CID 76851838

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate (CID 134876877) is ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate is CCOC(=O)[C@H]1NNC(=O)C1(C)C.
What is the InChIKey of ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate?
The InChIKey is DHHUUVHEIWLBCS-RXMQYKEDSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-4-13-6(11)5-8(2,3)7(12)10-9-5/h5,9H,4H2,1-3H3,(H,10,12)/t5-/m1/s1.
What are the key properties of ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate?
ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-4,4-dimethyl-5-oxopyrazolidine-3-carboxylate is sourced from PubChem (CID 134876877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).