(3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen

C12H21NO — CID 142378623

IUPAC(3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen
SMILESC=C/C=C\C(=C)[C@H]1CNC[C@@H]1COC.[H][H]
InChIInChI=1S/C12H19NO.H2/c1-4-5-6-10(2)12-8-13-7-11(12)9-14-3;/h4-6,11-13H,1-2,7-9H2,3H3;1H/b6-5-;/t11-,12-;/m1./s1
InChIKeyWVXKWWVRSQBGKB-XPTYVPDMSA-N
MW195.31 g/mol
LogP2.01
Rot. Bonds5

About (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen

(3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen (PubChem CID 142378623) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen.

Molecular Properties

Compound Name(3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen
PubChem CID142378623
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name(3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen
SMILESC=C/C=C\C(=C)[C@H]1CNC[C@@H]1COC.[H][H]
InChIInChI=1S/C12H19NO.H2/c1-4-5-6-10(2)12-8-13-7-11(12)9-14-3;/h4-6,11-13H,1-2,7-9H2,3H3;1H/b6-5-;/t11-,12-;/m1./s1
InChIKeyWVXKWWVRSQBGKB-XPTYVPDMSA-N
XLogP2.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen?
The IUPAC name of (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen (CID 142378623) is (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen.
What is the SMILES notation for (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen?
The canonical SMILES for (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen is C=C/C=C\C(=C)[C@H]1CNC[C@@H]1COC.[H][H].
What is the InChIKey of (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen?
The InChIKey is WVXKWWVRSQBGKB-XPTYVPDMSA-N. The full InChI is InChI=1S/C12H19NO.H2/c1-4-5-6-10(2)12-8-13-7-11(12)9-14-3;/h4-6,11-13H,1-2,7-9H2,3H3;1H/b6-5-;/t11-,12-;/m1./s1.
What are the key properties of (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen?
(3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen has a molecular weight of 195.31 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(3Z)-hexa-1,3,5-trien-2-yl]-4-(methoxymethyl)pyrrolidine;molecular hydrogen is sourced from PubChem (CID 142378623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).