(3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide

C16H24N2O2 — CID 96561295

IUPAC(3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](OCCCc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-2-17-16(19)18-11-10-15(13-18)20-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,17,19)/t15-/m0/s1
InChIKeyAVZRBXOPELBNCX-HNNXBMFYSA-N
MW276.38 g/mol
LogP2.44
Rot. Bonds6

About (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide

(3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide (PubChem CID 96561295) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide
PubChem CID96561295
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name(3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CC[C@H](OCCCc2ccccc2)C1
InChIInChI=1S/C16H24N2O2/c1-2-17-16(19)18-11-10-15(13-18)20-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,17,19)/t15-/m0/s1
InChIKeyAVZRBXOPELBNCX-HNNXBMFYSA-N
XLogP2.44
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide (CID 96561295) is (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide is CCNC(=O)N1CC[C@H](OCCCc2ccccc2)C1.
What is the InChIKey of (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide?
The InChIKey is AVZRBXOPELBNCX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-17-16(19)18-11-10-15(13-18)20-12-6-9-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,17,19)/t15-/m0/s1.
What are the key properties of (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide?
(3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide has a molecular weight of 276.38 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-3-(3-phenylpropoxy)pyrrolidine-1-carboxamide is sourced from PubChem (CID 96561295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).