(2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine

C12H25NO — CID 59148085

IUPAC(2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine
SMILESCC(C)OCCCN1[C@H](C)CC[C@@H]1C
InChIInChI=1S/C12H25NO/c1-10(2)14-9-5-8-13-11(3)6-7-12(13)4/h10-12H,5-9H2,1-4H3/t11-,12+
InChIKeyOTMGMTNKRNFENN-TXEJJXNPSA-N
MW199.34 g/mol
LogP2.67
Rot. Bonds5

About (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine

(2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine (PubChem CID 59148085) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine.

Molecular Properties

Compound Name(2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine
PubChem CID59148085
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name(2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine
SMILESCC(C)OCCCN1[C@H](C)CC[C@@H]1C
InChIInChI=1S/C12H25NO/c1-10(2)14-9-5-8-13-11(3)6-7-12(13)4/h10-12H,5-9H2,1-4H3/t11-,12+
InChIKeyOTMGMTNKRNFENN-TXEJJXNPSA-N
XLogP2.67
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.67
H-Bond Donors ≤ 50
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 (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine?
The IUPAC name of (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine (CID 59148085) is (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine.
What is the SMILES notation for (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine?
The canonical SMILES for (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine is CC(C)OCCCN1[C@H](C)CC[C@@H]1C.
What is the InChIKey of (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine?
The InChIKey is OTMGMTNKRNFENN-TXEJJXNPSA-N. The full InChI is InChI=1S/C12H25NO/c1-10(2)14-9-5-8-13-11(3)6-7-12(13)4/h10-12H,5-9H2,1-4H3/t11-,12+.
What are the key properties of (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine?
(2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine has a molecular weight of 199.34 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2,5-dimethyl-1-(3-propan-2-yloxypropyl)pyrrolidine is sourced from PubChem (CID 59148085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).