tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate

C21H28F3N3O4 — CID 59633859

IUPACtert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOCC1(C(=O)N2CC(c3cc(C(F)(F)F)ccn3)C2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H28F3N3O4/c1-19(2,3)31-18(29)26-8-6-20(12-26,13-30-4)17(28)27-10-14(11-27)16-9-15(5-7-25-16)21(22,23)24/h5,7,9,14H,6,8,10-13H2,1-4H3
InChIKeyOVBVMPGJKCGWMS-UHFFFAOYSA-N
MW443.47 g/mol
LogP3.30
Rot. Bonds4

About tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 59633859) has the molecular formula C21H28F3N3O4 and a molecular weight of 443.47 g/mol. Its IUPAC name is tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID59633859
Molecular FormulaC21H28F3N3O4
Molecular Weight443.47 g/mol
Exact Mass443.20
IUPAC Nametert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCOCC1(C(=O)N2CC(c3cc(C(F)(F)F)ccn3)C2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H28F3N3O4/c1-19(2,3)31-18(29)26-8-6-20(12-26,13-30-4)17(28)27-10-14(11-27)16-9-15(5-7-25-16)21(22,23)24/h5,7,9,14H,6,8,10-13H2,1-4H3
InChIKeyOVBVMPGJKCGWMS-UHFFFAOYSA-N
XLogP3.30
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166105257
benzyl 3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carboxylate
CID 137499436
tert-butyl 4-cyano-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 59322302
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyrimidin-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719560
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(pyridin-4-ylmethyl)pyrrolidine-3-carboxylic acid
CID 103719549
tert-butyl 3-[2-chloro-4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 169498216
CID 160639767
CID 160639767
tert-butyl 4-[4-[3,5-bis(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidine-1-carboxylate
CID 86626634
1-O-tert-butyl 3-O-methyl 3-[[4-(trifluoromethyl)phenyl]methylamino]pyrrolidine-1,3-dicarboxylate
CID 146435077
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173
tert-butyl 2-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
CID 70865351
ditert-butyl (3S)-3-[[(2-methyl-3-pyridinyl)amino]methyl]pyrrolidine-1,3-dicarboxylate
CID 69194526

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 59633859) is tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate is COCC1(C(=O)N2CC(c3cc(C(F)(F)F)ccn3)C2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is OVBVMPGJKCGWMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28F3N3O4/c1-19(2,3)31-18(29)26-8-6-20(12-26,13-30-4)17(28)27-10-14(11-27)16-9-15(5-7-25-16)21(22,23)24/h5,7,9,14H,6,8,10-13H2,1-4H3.
What are the key properties of tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 443.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methoxymethyl)-3-[3-[4-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 59633859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).