acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate

C21H30F2N2O4 — CID 145013337

IUPACacetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate
SMILESC#C.C#C.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.COC=O.Fc1ccccc1F
InChIInChI=1S/C9H18N2O2.C6H4F2.C2H4O2.2C2H2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11;7-5-3-1-2-4-6(5)8;1-4-2-3;2*1-2/h7H,4-6,10H2,1-3H3;1-4H;2H,1H3;2*1-2H/t7-;;;;/m1..../s1
InChIKeyVVWVXSUMPPJSED-GITXNKFESA-N
MW412.48 g/mol
LogP3.21
Rot. Bonds1

About acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate

acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate (PubChem CID 145013337) has the molecular formula C21H30F2N2O4 and a molecular weight of 412.48 g/mol. Its IUPAC name is acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate.

Molecular Properties

Compound Nameacetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate
PubChem CID145013337
Molecular FormulaC21H30F2N2O4
Molecular Weight412.48 g/mol
Exact Mass412.22
IUPAC Nameacetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate
SMILESC#C.C#C.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.COC=O.Fc1ccccc1F
InChIInChI=1S/C9H18N2O2.C6H4F2.C2H4O2.2C2H2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11;7-5-3-1-2-4-6(5)8;1-4-2-3;2*1-2/h7H,4-6,10H2,1-3H3;1-4H;2H,1H3;2*1-2H/t7-;;;;/m1..../s1
InChIKeyVVWVXSUMPPJSED-GITXNKFESA-N
XLogP3.21
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-aminopyrrolidine-1-carboxylate;2-methylisoindole-1,3-dione
CID 145219932
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
tert-butyl 3-[(2,6-difluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902536
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-fluoropiperidine-1-carboxylate;1-fluoro-2-methoxybenzene
CID 144885911
tert-butyl 3-(2,6-difluorobenzoyl)pyrrolidine-1-carboxylate
CID 107091983
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl 4-[(E)-2-(2-fluorophenyl)ethenyl]piperidine-1-carboxylate
CID 59686411
tert-butyl (3R)-3-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1-carboxylate
CID 58120124
tert-butyl 3-[(2-fluorophenyl)methyl]-4-hydroxypiperidine-1-carboxylate
CID 104928512
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate;methyl 2-fluorobenzoate
CID 145220856

Frequently Asked Questions

What is the IUPAC name of acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate?
The IUPAC name of acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate (CID 145013337) is acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate.
What is the SMILES notation for acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate?
The canonical SMILES for acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate is C#C.C#C.CC(C)(C)OC(=O)N1CC[C@@H](N)C1.COC=O.Fc1ccccc1F.
What is the InChIKey of acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate?
The InChIKey is VVWVXSUMPPJSED-GITXNKFESA-N. The full InChI is InChI=1S/C9H18N2O2.C6H4F2.C2H4O2.2C2H2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11;7-5-3-1-2-4-6(5)8;1-4-2-3;2*1-2/h7H,4-6,10H2,1-3H3;1-4H;2H,1H3;2*1-2H/t7-;;;;/m1..../s1.
What are the key properties of acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate?
acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate has a molecular weight of 412.48 g/mol, XLogP of 3.21, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;tert-butyl (3R)-3-aminopyrrolidine-1-carboxylate;1,2-difluorobenzene;methyl formate is sourced from PubChem (CID 145013337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).