tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate

C26H32F3N3O4 — CID 157025931

IUPACtert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)([C@](O)(c2ccc(OC(F)(F)F)cc2)c2cncc(N3CCCC3)c2)C1
InChIInChI=1S/C26H32F3N3O4/c1-23(2,3)36-22(33)32-16-24(4,17-32)25(34,18-7-9-21(10-8-18)35-26(27,28)29)19-13-20(15-30-14-19)31-11-5-6-12-31/h7-10,13-15,34H,5-6,11-12,16-17H2,1-4H3/t25-/m0/s1
InChIKeyPGVMXKHXOHMXGS-VWLOTQADSA-N
MW507.55 g/mol
LogP5.07
Rot. Bonds5

About tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate

tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate (PubChem CID 157025931) has the molecular formula C26H32F3N3O4 and a molecular weight of 507.55 g/mol. Its IUPAC name is tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate
PubChem CID157025931
Molecular FormulaC26H32F3N3O4
Molecular Weight507.55 g/mol
Exact Mass507.23
IUPAC Nametert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C)([C@](O)(c2ccc(OC(F)(F)F)cc2)c2cncc(N3CCCC3)c2)C1
InChIInChI=1S/C26H32F3N3O4/c1-23(2,3)36-22(33)32-16-24(4,17-32)25(34,18-7-9-21(10-8-18)35-26(27,28)29)19-13-20(15-30-14-19)31-11-5-6-12-31/h7-10,13-15,34H,5-6,11-12,16-17H2,1-4H3/t25-/m0/s1
InChIKeyPGVMXKHXOHMXGS-VWLOTQADSA-N
XLogP5.07
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.55
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate with MolForge

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Related Compounds

(1,3-dimethylazetidin-3-yl)-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethyl)phenyl]methanol
CID 175382791
(1,3-dimethylazetidin-3-yl)-(5-pyrazol-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methanol
CID 157026118
tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate
CID 157026489
tert-butyl 3-[(R)-[5-[5-(1-acetylpiperidin-4-yl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-bromophenyl)-hydroxymethyl]-3-methylazetidine-1-carboxylate
CID 166525391
benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate
CID 175874312
tert-butyl 3-[(5-cyano-3-pyridinyl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-fluoroazetidine-1-carboxylate
CID 157026467
tert-butyl 4-(5-iodo-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22053480
tert-butyl 4-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 23081198
tert-butyl 4-(5-ethynyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478542
tert-butyl 4-(5-cyclopropyl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 11695402
tert-butyl N-[(3R)-3-methyl-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamate
CID 153395139
tert-butyl 4-[4-(trifluoromethoxy)-N-[[5-(3,4,5-trimethylphenyl)-3-pyridinyl]methyl]anilino]piperidine-1-carboxylate
CID 21352604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate (CID 157025931) is tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C)([C@](O)(c2ccc(OC(F)(F)F)cc2)c2cncc(N3CCCC3)c2)C1.
What is the InChIKey of tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate?
The InChIKey is PGVMXKHXOHMXGS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H32F3N3O4/c1-23(2,3)36-22(33)32-16-24(4,17-32)25(34,18-7-9-21(10-8-18)35-26(27,28)29)19-13-20(15-30-14-19)31-11-5-6-12-31/h7-10,13-15,34H,5-6,11-12,16-17H2,1-4H3/t25-/m0/s1.
What are the key properties of tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate?
tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate has a molecular weight of 507.55 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(R)-hydroxy-(5-pyrrolidin-1-yl-3-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 157025931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).