ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate

C16H30N2O2 — CID 124776571

IUPACethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1CCC[C@@H](N2CCCC2)CC1
InChIInChI=1S/C16H30N2O2/c1-3-15(16(19)20-4-2)18-12-7-8-14(9-13-18)17-10-5-6-11-17/h14-15H,3-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyRDXRPOFFSFBJKW-HUUCEWRRSA-N
MW282.43 g/mol
LogP2.28
Rot. Bonds5

About ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate

ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate (PubChem CID 124776571) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate
PubChem CID124776571
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Nameethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate
SMILESCCOC(=O)[C@@H](CC)N1CCC[C@@H](N2CCCC2)CC1
InChIInChI=1S/C16H30N2O2/c1-3-15(16(19)20-4-2)18-12-7-8-14(9-13-18)17-10-5-6-11-17/h14-15H,3-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyRDXRPOFFSFBJKW-HUUCEWRRSA-N
XLogP2.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(4-piperidin-1-ylpiperidin-1-yl)pentanoate
CID 78964155
ethyl 2-(4-methylpiperidin-1-yl)butanoate
CID 64663481
ethyl 2-(4-tert-butylazepan-1-yl)butanoate
CID 64661071
ethyl 2-(4-carbamothioylpiperidin-1-yl)butanoate
CID 64662354
2-(4-piperidin-1-ylpiperidin-1-yl)butanehydrazide
CID 63571373
ethyl 1-(1-ethoxy-1-oxobutan-2-yl)piperidine-3-carboxylate
CID 64663416
ethyl 4-piperidin-1-ylazepane-1-carboxylate
CID 123362818
ethyl 2-[4-(methoxymethyl)piperidin-1-yl]butanoate
CID 64660664
ethyl 2-(4-methylazepan-1-yl)pentanoate
CID 79002816
ethyl 2-(4-hydroxy-4-methylazepan-1-yl)butanoate
CID 107405138
ethyl 2-[3-(2-hydroxyethyl)piperidin-1-yl]butanoate
CID 64663422
ethyl 2-(4-cyclopentylpiperazin-1-yl)propanoate
CID 55063212

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate?
The IUPAC name of ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate (CID 124776571) is ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate?
The canonical SMILES for ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate is CCOC(=O)[C@@H](CC)N1CCC[C@@H](N2CCCC2)CC1.
What is the InChIKey of ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate?
The InChIKey is RDXRPOFFSFBJKW-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-15(16(19)20-4-2)18-12-7-8-14(9-13-18)17-10-5-6-11-17/h14-15H,3-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate?
ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate has a molecular weight of 282.43 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4R)-4-pyrrolidin-1-ylazepan-1-yl]butanoate is sourced from PubChem (CID 124776571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).