chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane

C18H28CrNO- — CID 177146483

IUPACchromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane
SMILESCC1CCOCC1.Cc1[c-]c([C@H]2NCC[C@H]2C)ccc1.[Cr]
InChIInChI=1S/C12H16N.C6H12O.Cr/c1-9-4-3-5-11(8-9)12-10(2)6-7-13-12;1-6-2-4-7-5-3-6;/h3-5,10,12-13H,6-7H2,1-2H3;6H,2-5H2,1H3;/q-1;;/t10-,12+;;/m1../s1
InChIKeyLKGUBYWRGUPQLH-BOTBFRDUSA-N
MW326.42 g/mol
LogP3.90
Rot. Bonds1

About chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane

chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane (PubChem CID 177146483) has the molecular formula C18H28CrNO- and a molecular weight of 326.42 g/mol. Its IUPAC name is chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane.

Molecular Properties

Compound Namechromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane
PubChem CID177146483
Molecular FormulaC18H28CrNO-
Molecular Weight326.42 g/mol
Exact Mass326.16
IUPAC Namechromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane
SMILESCC1CCOCC1.Cc1[c-]c([C@H]2NCC[C@H]2C)ccc1.[Cr]
InChIInChI=1S/C12H16N.C6H12O.Cr/c1-9-4-3-5-11(8-9)12-10(2)6-7-13-12;1-6-2-4-7-5-3-6;/h3-5,10,12-13H,6-7H2,1-2H3;6H,2-5H2,1H3;/q-1;;/t10-,12+;;/m1../s1
InChIKeyLKGUBYWRGUPQLH-BOTBFRDUSA-N
XLogP3.90
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-Difluorohepta-1,3,5-trien-2-yl)-1-(oxan-4-yl)pyrrolidin-1-ium
CID 163746664
N-[(1S,4R)-4-propan-2-ylcyclopent-2-en-1-yl]oxan-4-amine
CID 71069597
4-methyl-N-[4-(oxan-4-ylidene)butyl]hexan-2-amine
CID 123759937
1-(2-methylpropyl)-1-N-(oxan-4-yl)cyclohexa-3,5-diene-1,2-diamine
CID 150689047
chromium;3,6-dimethyloxepane;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine
CID 177146338
chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine
CID 177146358
chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;3-methyloxane
CID 177146506
2-cyclohexyl-3-(oxan-4-yl)-N-propan-2-ylprop-2-en-1-amine
CID 80402755
N-(cyclohex-3-en-1-ylmethyl)-1-(oxan-4-yl)ethanamine
CID 115713361
N-[1-(oxan-4-yl)ethyl]cyclohex-2-en-1-amine
CID 115893607
2-[(E)-2-(oxan-4-yl)ethenyl]pyrrolidine hydrochloride
CID 126845547
2-[(E)-2-(oxan-4-yl)ethenyl]pyrrolidine
CID 126845548

Frequently Asked Questions

What is the IUPAC name of chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane?
The IUPAC name of chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane (CID 177146483) is chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane.
What is the SMILES notation for chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane?
The canonical SMILES for chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane is CC1CCOCC1.Cc1[c-]c([C@H]2NCC[C@H]2C)ccc1.[Cr].
What is the InChIKey of chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane?
The InChIKey is LKGUBYWRGUPQLH-BOTBFRDUSA-N. The full InChI is InChI=1S/C12H16N.C6H12O.Cr/c1-9-4-3-5-11(8-9)12-10(2)6-7-13-12;1-6-2-4-7-5-3-6;/h3-5,10,12-13H,6-7H2,1-2H3;6H,2-5H2,1H3;/q-1;;/t10-,12+;;/m1../s1.
What are the key properties of chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane?
chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane has a molecular weight of 326.42 g/mol, XLogP of 3.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane is sourced from PubChem (CID 177146483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).