tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate

C18H29NO4 — CID 135032295

IUPACtert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COC(=O)C1=CCCCCC1
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-12-8-11-15(19)13-22-16(20)14-9-6-4-5-7-10-14/h9,15H,4-8,10-13H2,1-3H3/t15-/m0/s1
InChIKeyLHIVUCKVTWFEPD-HNNXBMFYSA-N
MW323.43 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate (PubChem CID 135032295) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate
PubChem CID135032295
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Nametert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1COC(=O)C1=CCCCCC1
InChIInChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-12-8-11-15(19)13-22-16(20)14-9-6-4-5-7-10-14/h9,15H,4-8,10-13H2,1-3H3/t15-/m0/s1
InChIKeyLHIVUCKVTWFEPD-HNNXBMFYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-Tert-butyl 2-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10221000
[(2R)-1-carbamoylpyrrolidin-2-yl]methyl cycloheptene-1-carboxylate
CID 97839996
tert-butyl (2R)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 24885284
tert-butyl (2R)-2-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101854924
9-O-tert-Butyl 5-O-methyl 9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180350
O9-tert-Butyl O5-methyl (6R)-9-azabicyclo(4.2.1)non-4-ene-5,9-dicarboxylate
CID 180404
ethyl (2S)-2-[(2R)-4-methyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 11172483
O8-tert-butyl O2-methyl (1R,5S)-8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 10825727
8-O-Tert-butyl 3-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-3,8-dicarboxylate
CID 21132365
1-O-tert-butyl 2-O-methyl (2S,4R,5R)-5-[(E)-3-methoxycarbonyl-4-methylpent-2-enyl]-4-methylpyrrolidine-1,2-dicarboxylate
CID 58289547
ditert-butyl (2S,4E)-4-(2-ethoxy-2-oxoethylidene)pyrrolidine-1,2-dicarboxylate
CID 59547301
8-O-butyl 2-O-methyl 8-azabicyclo[3.2.1]oct-2-ene-2,8-dicarboxylate
CID 67516294

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate (CID 135032295) is tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1COC(=O)C1=CCCCCC1.
What is the InChIKey of tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is LHIVUCKVTWFEPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-18(2,3)23-17(21)19-12-8-11-15(19)13-22-16(20)14-9-6-4-5-7-10-14/h9,15H,4-8,10-13H2,1-3H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.82, 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-(cycloheptene-1-carbonyloxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 135032295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).