cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone

C15H27NO2 — CID 97100941

IUPACcycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOC[C@H]1CCN(C(=O)C2CCCCCC2)C1
InChIInChI=1S/C15H27NO2/c1-2-18-12-13-9-10-16(11-13)15(17)14-7-5-3-4-6-8-14/h13-14H,2-12H2,1H3/t13-/m0/s1
InChIKeyUYDVHLQKNKKEFD-ZDUSSCGKSA-N
MW253.39 g/mol
LogP2.84
Rot. Bonds4

About cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone

cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 97100941) has the molecular formula C15H27NO2 and a molecular weight of 253.39 g/mol. Its IUPAC name is cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID97100941
Molecular FormulaC15H27NO2
Molecular Weight253.39 g/mol
Exact Mass253.20
IUPAC Namecycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone
SMILESCCOC[C@H]1CCN(C(=O)C2CCCCCC2)C1
InChIInChI=1S/C15H27NO2/c1-2-18-12-13-9-10-16(11-13)15(17)14-7-5-3-4-6-8-14/h13-14H,2-12H2,1H3/t13-/m0/s1
InChIKeyUYDVHLQKNKKEFD-ZDUSSCGKSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone (CID 97100941) is cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone is CCOC[C@H]1CCN(C(=O)C2CCCCCC2)C1.
What is the InChIKey of cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is UYDVHLQKNKKEFD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27NO2/c1-2-18-12-13-9-10-16(11-13)15(17)14-7-5-3-4-6-8-14/h13-14H,2-12H2,1H3/t13-/m0/s1.
What are the key properties of cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone?
cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 253.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl-[(3S)-3-(ethoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 97100941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).