ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate

C26H30N2O2 — CID 150085574

IUPACethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2CCC(N[C@H](C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C26H30N2O2/c1-3-30-26(29)17-20-11-13-23(14-12-20)28-16-15-22(18-28)27-19(2)24-10-6-8-21-7-4-5-9-25(21)24/h4-14,19,22,27H,3,15-18H2,1-2H3/t19-,22?/m1/s1
InChIKeyDSDQMTYRGQOIEX-LCQOSCCDSA-N
MW402.54 g/mol
LogP4.87
Rot. Bonds7

About ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate

ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate (PubChem CID 150085574) has the molecular formula C26H30N2O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
PubChem CID150085574
Molecular FormulaC26H30N2O2
Molecular Weight402.54 g/mol
Exact Mass402.23
IUPAC Nameethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate
SMILESCCOC(=O)Cc1ccc(N2CCC(N[C@H](C)c3cccc4ccccc34)C2)cc1
InChIInChI=1S/C26H30N2O2/c1-3-30-26(29)17-20-11-13-23(14-12-20)28-16-15-22(18-28)27-19(2)24-10-6-8-21-7-4-5-9-25(21)24/h4-14,19,22,27H,3,15-18H2,1-2H3/t19-,22?/m1/s1
InChIKeyDSDQMTYRGQOIEX-LCQOSCCDSA-N
XLogP4.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate?
The IUPAC name of ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate (CID 150085574) is ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate?
The canonical SMILES for ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate is CCOC(=O)Cc1ccc(N2CCC(N[C@H](C)c3cccc4ccccc34)C2)cc1.
What is the InChIKey of ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate?
The InChIKey is DSDQMTYRGQOIEX-LCQOSCCDSA-N. The full InChI is InChI=1S/C26H30N2O2/c1-3-30-26(29)17-20-11-13-23(14-12-20)28-16-15-22(18-28)27-19(2)24-10-6-8-21-7-4-5-9-25(21)24/h4-14,19,22,27H,3,15-18H2,1-2H3/t19-,22?/m1/s1.
What are the key properties of ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate?
ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate has a molecular weight of 402.54 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]phenyl]acetate is sourced from PubChem (CID 150085574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).