tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate

C10H15NO3 — CID 171356582

IUPACtert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C10H15NO3/c1-6-5-7(11-8(6)12)9(13)14-10(2,3)4/h7H,1,5H2,2-4H3,(H,11,12)/t7-/m0/s1
InChIKeySPQUROAYSANKIQ-ZETCQYMHSA-N
MW197.23 g/mol
LogP0.77
Rot. Bonds1

About tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate

tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate (PubChem CID 171356582) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
PubChem CID171356582
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Nametert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
SMILESC=C1C[C@@H](C(=O)OC(C)(C)C)NC1=O
InChIInChI=1S/C10H15NO3/c1-6-5-7(11-8(6)12)9(13)14-10(2,3)4/h7H,1,5H2,2-4H3,(H,11,12)/t7-/m0/s1
InChIKeySPQUROAYSANKIQ-ZETCQYMHSA-N
XLogP0.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-Butyl 5-oxo-L-prolinate
CID 10888648
ditert-butyl (2S)-4-methylidene-5-oxopyrrolidine-1,2-dicarboxylate
CID 11254971
4-Methylene-5-oxoproline
CID 23588662
tert-butyl (2R)-5-oxopyrrolidine-2-carboxylate
CID 11095297
tert-Butyl 5-oxo-DL-prolinate
CID 13295412
ethyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 15288513
tert-butyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 155579015
ethyl (2S)-4-carbamoyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 171354154
tert-butyl (2S)-4-(cyclopropylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-enoate
CID 171356130
4-Methylene-5-oxo-L-proline methyl ester
CID 10855700
butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate
CID 123740397
Ethyl (r)-4-methylene-5-oxoprolinate
CID 143565189

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate (CID 171356582) is tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate is C=C1C[C@@H](C(=O)OC(C)(C)C)NC1=O.
What is the InChIKey of tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate?
The InChIKey is SPQUROAYSANKIQ-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15NO3/c1-6-5-7(11-8(6)12)9(13)14-10(2,3)4/h7H,1,5H2,2-4H3,(H,11,12)/t7-/m0/s1.
What are the key properties of tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate?
tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate has a molecular weight of 197.23 g/mol, XLogP of 0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-methylidene-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 171356582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).