sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane

C32H52F2N2NaO3- — CID 171633028

IUPACsodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane
SMILESC1CCOC1.CC(C)(C)N1CCC(C(=O)N2CCCC2)C1.CC1(C)CC[CH-]CC1.Fc1cccc(F)c1.[CH-]=O.[Na+]
InChIInChI=1S/C13H24N2O.C8H15.C6H4F2.C4H8O.CHO.Na/c1-13(2,3)15-9-6-11(10-15)12(16)14-7-4-5-8-14;1-8(2)6-4-3-5-7-8;7-5-2-1-3-6(8)4-5;1-2-4-5-3-1;1-2;/h11H,4-10H2,1-3H3;3H,4-7H2,1-2H3;1-4H;1-4H2;1H;/q;-1;;;-1;+1
InChIKeySDXYJZOSTSSHJT-UHFFFAOYSA-N
MW573.77 g/mol
LogP4.01
Rot. Bonds1

About sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane

sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane (PubChem CID 171633028) has the molecular formula C32H52F2N2NaO3- and a molecular weight of 573.77 g/mol. Its IUPAC name is sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane.

Molecular Properties

Compound Namesodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane
PubChem CID171633028
Molecular FormulaC32H52F2N2NaO3-
Molecular Weight573.77 g/mol
Exact Mass573.38
IUPAC Namesodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane
SMILESC1CCOC1.CC(C)(C)N1CCC(C(=O)N2CCCC2)C1.CC1(C)CC[CH-]CC1.Fc1cccc(F)c1.[CH-]=O.[Na+]
InChIInChI=1S/C13H24N2O.C8H15.C6H4F2.C4H8O.CHO.Na/c1-13(2,3)15-9-6-11(10-15)12(16)14-7-4-5-8-14;1-8(2)6-4-3-5-7-8;7-5-2-1-3-6(8)4-5;1-2-4-5-3-1;1-2;/h11H,4-10H2,1-3H3;3H,4-7H2,1-2H3;1-4H;1-4H2;1H;/q;-1;;;-1;+1
InChIKeySDXYJZOSTSSHJT-UHFFFAOYSA-N
XLogP4.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.77
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(1-tert-butylpyrrolidine-3-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)formamide;1,3-difluorobenzene
CID 171633125
(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1-chloro-3-fluorobenzene;2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;morpholine-4-carbaldehyde
CID 178122992
(1-tert-butylpiperidin-4-yl)-morpholin-4-ylmethanone
CID 21061611
[(3R)-1-(3-fluorobenzoyl)piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 932369
[1-(3-fluorobenzoyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 3769094
[4-[(3-fluorophenyl)methyl]-4-hydroxypiperidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-3-yl]methanone
CID 139007230
1-[8-benzyl-4-(1-tert-butylpyrrolidine-3-carbonyl)-1,4-diazocan-1-yl]butan-1-one
CID 143937794
[1-(2-chloro-4-fluorobenzoyl)piperidin-3-yl]-morpholin-4-ylmethanone
CID 51329356
(2R)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250771
(2S)-3-(3-fluorophenyl)-2-methyl-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 95250770
[4-[(3-fluorophenyl)methyl]morpholin-2-yl]-pyrrolidin-1-ylmethanone
CID 155800439
N-[(3-fluorophenyl)methyl]-4-(pyrrolidine-1-carbonyl)-8-oxa-2-azaspiro[4.5]decane-2-carboxamide
CID 131642120

Frequently Asked Questions

What is the IUPAC name of sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane?
The IUPAC name of sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane (CID 171633028) is sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane.
What is the SMILES notation for sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane?
The canonical SMILES for sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane is C1CCOC1.CC(C)(C)N1CCC(C(=O)N2CCCC2)C1.CC1(C)CC[CH-]CC1.Fc1cccc(F)c1.[CH-]=O.[Na+].
What is the InChIKey of sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane?
The InChIKey is SDXYJZOSTSSHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O.C8H15.C6H4F2.C4H8O.CHO.Na/c1-13(2,3)15-9-6-11(10-15)12(16)14-7-4-5-8-14;1-8(2)6-4-3-5-7-8;7-5-2-1-3-6(8)4-5;1-2-4-5-3-1;1-2;/h11H,4-10H2,1-3H3;3H,4-7H2,1-2H3;1-4H;1-4H2;1H;/q;-1;;;-1;+1.
What are the key properties of sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane?
sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane has a molecular weight of 573.77 g/mol, XLogP of 4.01, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(1-tert-butylpyrrolidin-3-yl)-pyrrolidin-1-ylmethanone;1,3-difluorobenzene;1,1-dimethylcyclohexane;methanone;oxolane is sourced from PubChem (CID 171633028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).