tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate

C17H29NO3 — CID 107093062

IUPACtert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)C2=CCCCCC2)C1
InChIInChI=1S/C17H29NO3/c1-17(2,3)21-16(20)18-11-10-14(12-18)15(19)13-8-6-4-5-7-9-13/h8,14-15,19H,4-7,9-12H2,1-3H3
InChIKeySRMGPVCKWLTUOI-UHFFFAOYSA-N
MW295.42 g/mol
LogP3.49
Rot. Bonds2

About tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 107093062) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate
PubChem CID107093062
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Nametert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)C2=CCCCCC2)C1
InChIInChI=1S/C17H29NO3/c1-17(2,3)21-16(20)18-11-10-14(12-18)15(19)13-8-6-4-5-7-9-13/h8,14-15,19H,4-7,9-12H2,1-3H3
InChIKeySRMGPVCKWLTUOI-UHFFFAOYSA-N
XLogP3.49
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate (CID 107093062) is tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)C2=CCCCCC2)C1.
What is the InChIKey of tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is SRMGPVCKWLTUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO3/c1-17(2,3)21-16(20)18-11-10-14(12-18)15(19)13-8-6-4-5-7-9-13/h8,14-15,19H,4-7,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 295.42 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyclohepten-1-yl(hydroxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107093062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).