(2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine

C22H30N2O — CID 11580885

IUPAC(2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](N)[C@@H]1CCCOCc1ccccc1
InChIInChI=1S/C22H30N2O/c1-18(20-11-6-3-7-12-20)24-15-14-21(23)22(24)13-8-16-25-17-19-9-4-2-5-10-19/h2-7,9-12,18,21-22H,8,13-17,23H2,1H3/t18-,21+,22-/m0/s1
InChIKeyPLPKJSRPCCDHNT-BWAGFHJFSA-N
MW338.50 g/mol
LogP4.15
Rot. Bonds8

About (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine

(2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine (PubChem CID 11580885) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine
PubChem CID11580885
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name(2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](N)[C@@H]1CCCOCc1ccccc1
InChIInChI=1S/C22H30N2O/c1-18(20-11-6-3-7-12-20)24-15-14-21(23)22(24)13-8-16-25-17-19-9-4-2-5-10-19/h2-7,9-12,18,21-22H,8,13-17,23H2,1H3/t18-,21+,22-/m0/s1
InChIKeyPLPKJSRPCCDHNT-BWAGFHJFSA-N
XLogP4.15
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine?
The IUPAC name of (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine (CID 11580885) is (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine.
What is the SMILES notation for (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine?
The canonical SMILES for (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine is C[C@@H](c1ccccc1)N1CC[C@@H](N)[C@@H]1CCCOCc1ccccc1.
What is the InChIKey of (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine?
The InChIKey is PLPKJSRPCCDHNT-BWAGFHJFSA-N. The full InChI is InChI=1S/C22H30N2O/c1-18(20-11-6-3-7-12-20)24-15-14-21(23)22(24)13-8-16-25-17-19-9-4-2-5-10-19/h2-7,9-12,18,21-22H,8,13-17,23H2,1H3/t18-,21+,22-/m0/s1.
What are the key properties of (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine?
(2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine has a molecular weight of 338.50 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-[(1S)-1-phenylethyl]-2-(3-phenylmethoxypropyl)pyrrolidin-3-amine is sourced from PubChem (CID 11580885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).