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

C18H30CrNO- — CID 177146358

IUPACchromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine
SMILESCCCC(O)CC.Cc1[c-]c([C@H]2NCC[C@H]2C)ccc1.[Cr]
InChIInChI=1S/C12H16N.C6H14O.Cr/c1-9-4-3-5-11(8-9)12-10(2)6-7-13-12;1-3-5-6(7)4-2;/h3-5,10,12-13H,6-7H2,1-2H3;6-7H,3-5H2,1-2H3;/q-1;;/t10-,12+;;/m1../s1
InChIKeyCOOHTCJMTXBHGJ-BOTBFRDUSA-N
MW328.44 g/mol
LogP4.02
Rot. Bonds4

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

chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine (PubChem CID 177146358) has the molecular formula C18H30CrNO- and a molecular weight of 328.44 g/mol. Its IUPAC name is chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine.

Molecular Properties

Compound Namechromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine
PubChem CID177146358
Molecular FormulaC18H30CrNO-
Molecular Weight328.44 g/mol
Exact Mass328.17
IUPAC Namechromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine
SMILESCCCC(O)CC.Cc1[c-]c([C@H]2NCC[C@H]2C)ccc1.[Cr]
InChIInChI=1S/C12H16N.C6H14O.Cr/c1-9-4-3-5-11(8-9)12-10(2)6-7-13-12;1-3-5-6(7)4-2;/h3-5,10,12-13H,6-7H2,1-2H3;6-7H,3-5H2,1-2H3;/q-1;;/t10-,12+;;/m1../s1
InChIKeyCOOHTCJMTXBHGJ-BOTBFRDUSA-N
XLogP4.02
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R)-2-[(1E,3E,5E)-hepta-1,3,5-trienyl]-3-methylpiperidin-4-ol
CID 101887637
(1S)-1-[(4R)-4-(5-methylcyclohepta-1,3,6-trien-1-yl)pyrrolidin-3-yl]ethanol
CID 68252582
2-Cyclohept-4-en-1-yl-1-[(4-methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 71035493
4-[(8-Amino-1,2,8,8a-tetrahydronaphthalen-1-yl)amino]pentan-2-ol
CID 89637024
(S)-[(1R)-2-ethyl-3-methylcyclohexa-2,4-dien-1-yl]-[[3-[(E,2S)-pent-3-en-2-yl]cyclohexa-2,4-dien-1-yl]amino]methanol
CID 90261562
(2R,4E,6Z)-4-ethyl-3-[(3Z)-hexa-1,3-dien-2-yl]-1-(propan-2-ylamino)octa-4,6-dien-2-ol
CID 130415405
3-(2-ethenylpyrrolidin-1-yl)-1-(2,3,4,7-tetrahydro-1H-cyclopenta[b]pyridin-4-yl)propan-1-ol
CID 134174365
(1S)-1-[(3S,4R)-4-cyclohexa-1,5-dien-1-ylpyrrolidin-3-yl]ethanol
CID 143758982
2,6-Dimethyl-1,3,3a,7a-tetrahydroindol-2-ol
CID 169563403
Chromium;2-(3-methylbenzene-2-id-1-yl)pyrrolidin-3-ol
CID 177146390
chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;4-methyloxane
CID 177146483
chromium;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine;3-methyloxane
CID 177146506

Frequently Asked Questions

What is the IUPAC name of chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine?
The IUPAC name of chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine (CID 177146358) is chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine.
What is the SMILES notation for chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine?
The canonical SMILES for chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine is CCCC(O)CC.Cc1[c-]c([C@H]2NCC[C@H]2C)ccc1.[Cr].
What is the InChIKey of chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine?
The InChIKey is COOHTCJMTXBHGJ-BOTBFRDUSA-N. The full InChI is InChI=1S/C12H16N.C6H14O.Cr/c1-9-4-3-5-11(8-9)12-10(2)6-7-13-12;1-3-5-6(7)4-2;/h3-5,10,12-13H,6-7H2,1-2H3;6-7H,3-5H2,1-2H3;/q-1;;/t10-,12+;;/m1../s1.
What are the key properties of chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine?
chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine has a molecular weight of 328.44 g/mol, XLogP of 4.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chromium;hexan-3-ol;(2S,3R)-3-methyl-2-(3-methylbenzene-2-id-1-yl)pyrrolidine is sourced from PubChem (CID 177146358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).