tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate

C18H29NO4 — CID 101421560

IUPACtert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCC/C1=C\[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-10-6-9-15(19)11-13-7-5-8-14(13)12-16(20)22-4/h11,14-15H,5-10,12H2,1-4H3/b13-11+/t14-,15-/m0/s1
InChIKeyHHDDSVADTNDISQ-CYAURGIBSA-N
MW323.43 g/mol
LogP3.68
Rot. Bonds3

About tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate (PubChem CID 101421560) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate
PubChem CID101421560
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1CCC/C1=C\[C@@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-10-6-9-15(19)11-13-7-5-8-14(13)12-16(20)22-4/h11,14-15H,5-10,12H2,1-4H3/b13-11+/t14-,15-/m0/s1
InChIKeyHHDDSVADTNDISQ-CYAURGIBSA-N
XLogP3.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[(E)-5-ethoxy-5-oxopent-2-en-3-yl]pyrrolidine-1-carboxylate
CID 100965942
Tert-butyl 2-(5-ethoxy-5-oxopent-1-en-3-yl)pyrrolidine-1-carboxylate
CID 101086374
tert-butyl (7S)-2-(6-methoxy-6-oxohexanoyl)-7-methyl-9-azabicyclo[4.2.1]non-2-ene-9-carboxylate
CID 139445262
tert-butyl (2S)-2-[(E,3S)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate
CID 10019234
tert-butyl (2S)-2-[(E,3R)-3-methoxycarbonyl-5-methylhex-1-enyl]pyrrolidine-1-carboxylate
CID 10064905
tert-butyl 2-[(E)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
CID 11067345
7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 11702520
tert-butyl (2S)-2-[(3R)-5-methoxy-5-oxopent-1-en-3-yl]pyrrolidine-1-carboxylate
CID 11781036
7-O-tert-butyl 2-O-ethyl (1R,2R,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 101391156
1-O-tert-butyl 2-O-methyl (2S)-3-(cyclopentylmethyl)-4-methyl-2,5-dihydropyrrole-1,2-dicarboxylate
CID 102236360
methyl (E)-4-butyl-2,7-dimethyl-3-(2-oxo-1,3-oxazolidin-3-yl)oct-4-enoate
CID 102424874
tert-butyl 2-[(Z)-1-ethoxy-5-methyl-1-oxohex-3-en-3-yl]pyrrolidine-1-carboxylate
CID 177540834

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate (CID 101421560) is tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate is COC(=O)C[C@@H]1CCC/C1=C\[C@@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HHDDSVADTNDISQ-CYAURGIBSA-N. The full InChI is InChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-10-6-9-15(19)11-13-7-5-8-14(13)12-16(20)22-4/h11,14-15H,5-10,12H2,1-4H3/b13-11+/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-[(2S)-2-(2-methoxy-2-oxoethyl)cyclopentylidene]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101421560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).