difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane

C27H54F4N4O5 — CID 170606941

IUPACdifluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane
SMILESCCC.CCC.CCN1CC(OC(=O)N2CC3OC3C2)C1.CCN1CC(OC(=O)NC(C)C)C(F)(F)C1.FCF.[H][H]
InChIInChI=1S/C10H18F2N2O2.C10H16N2O3.2C3H8.CH2F2.H2/c1-4-14-5-8(10(11,12)6-14)16-9(15)13-7(2)3;1-2-11-3-7(4-11)14-10(13)12-5-8-9(6-12)15-8;2*1-3-2;2-1-3;/h7-8H,4-6H2,1-3H3,(H,13,15);7-9H,2-6H2,1H3;2*3H2,1-2H3;1H2;1H
InChIKeyMDGGZUYBXFYWDO-UHFFFAOYSA-N
MW590.74 g/mol
LogP5.33
Rot. Bonds5

About difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane

difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane (PubChem CID 170606941) has the molecular formula C27H54F4N4O5 and a molecular weight of 590.74 g/mol. Its IUPAC name is difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane.

Molecular Properties

Compound Namedifluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane
PubChem CID170606941
Molecular FormulaC27H54F4N4O5
Molecular Weight590.74 g/mol
Exact Mass590.40
IUPAC Namedifluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane
SMILESCCC.CCC.CCN1CC(OC(=O)N2CC3OC3C2)C1.CCN1CC(OC(=O)NC(C)C)C(F)(F)C1.FCF.[H][H]
InChIInChI=1S/C10H18F2N2O2.C10H16N2O3.2C3H8.CH2F2.H2/c1-4-14-5-8(10(11,12)6-14)16-9(15)13-7(2)3;1-2-11-3-7(4-11)14-10(13)12-5-8-9(6-12)15-8;2*1-3-2;2-1-3;/h7-8H,4-6H2,1-3H3,(H,13,15);7-9H,2-6H2,1H3;2*3H2,1-2H3;1H2;1H
InChIKeyMDGGZUYBXFYWDO-UHFFFAOYSA-N
XLogP5.33
TPSA86.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.74
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane with MolForge

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Related Compounds

2-(1-ethyl-4,4-difluoropyrrolidin-3-yl)-N-propan-2-ylacetamide
CID 163806507
ethyl (1-ethyl-4,4-difluoropyrrolidin-3-yl) carbonate
CID 157033092
(2-fluoro-2-methylcyclopropyl) N-propan-2-ylcarbamate
CID 118330233
2-(1-ethylazetidin-3-yl)-N-propan-2-ylacetamide
CID 135224952
3-ethyl-6-oxa-3-azabicyclo[3.1.0]hexane
CID 13320194
N-(1-ethylazetidin-3-yl)cyclohexanecarboxamide;molecular hydrogen
CID 153353379
N,3-di(propan-2-yl)pyrrolidine-1-carboxamide;molecular hydrogen
CID 169182520
2-(1-ethylpiperidin-4-yl)-N-propan-2-ylacetamide
CID 177202345
(3aS,6aS)-2-ethyl-3a-N,3a-N-dimethyl-1-N'-propan-2-ylspiro[3,4,5,6a-tetrahydro-1H-cyclopenta[c]pyrrole-6,4'-piperidine]-1',3a-dicarboxamide
CID 97439454
[6-hydroxy-1-(hydroxymethyl)-1,4a-dimethyl-5-(2-oxo-2-piperidin-1-ylethyl)-2,3,4,5,6,7,8,8a-octahydronaphthalen-2-yl] N-propan-2-ylcarbamate
CID 3404455
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
2-[(1-ethylpiperidin-4-yl)amino]-N-propan-2-ylacetamide
CID 43400021

Frequently Asked Questions

What is the IUPAC name of difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane?
The IUPAC name of difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane (CID 170606941) is difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane.
What is the SMILES notation for difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane?
The canonical SMILES for difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane is CCC.CCC.CCN1CC(OC(=O)N2CC3OC3C2)C1.CCN1CC(OC(=O)NC(C)C)C(F)(F)C1.FCF.[H][H].
What is the InChIKey of difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane?
The InChIKey is MDGGZUYBXFYWDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F2N2O2.C10H16N2O3.2C3H8.CH2F2.H2/c1-4-14-5-8(10(11,12)6-14)16-9(15)13-7(2)3;1-2-11-3-7(4-11)14-10(13)12-5-8-9(6-12)15-8;2*1-3-2;2-1-3;/h7-8H,4-6H2,1-3H3,(H,13,15);7-9H,2-6H2,1H3;2*3H2,1-2H3;1H2;1H.
What are the key properties of difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane?
difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane has a molecular weight of 590.74 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethane;(1-ethylazetidin-3-yl) 6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1-ethyl-4,4-difluoropyrrolidin-3-yl) N-propan-2-ylcarbamate;molecular hydrogen;propane is sourced from PubChem (CID 170606941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).