tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

C16H23ClN2O3 — CID 22961840

IUPACtert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cnc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-11-8-13(9-18-14(11)17)21-10-12-6-5-7-19(12)15(20)22-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3/t12-/m0/s1
InChIKeyDTUYNVYBMCCTTN-LBPRGKRZSA-N
MW326.82 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (PubChem CID 22961840) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
PubChem CID22961840
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Nametert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
SMILESCc1cc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cnc1Cl
InChIInChI=1S/C16H23ClN2O3/c1-11-8-13(9-18-14(11)17)21-10-12-6-5-7-19(12)15(20)22-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3/t12-/m0/s1
InChIKeyDTUYNVYBMCCTTN-LBPRGKRZSA-N
XLogP3.82
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(5-bromo-6-chloro-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 18458747
2-chloro-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]methoxy]pyridine-3-carboxylic acid
CID 54220085
tert-butyl (2R)-2-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 54565827
tert-butyl (2S)-2-[[6-chloro-5-(2-pyridin-4-ylethenyl)-3-pyridinyl]oxymethyl]pyrrolidine-1-carboxylate
CID 54192486
tert-butyl (2R)-2-[(5-bromo-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 15480236
tert-butyl (2S)-2-[[6-(fluoromethyl)-5-methyl-3-pyridinyl]oxymethyl]azetidine-1-carboxylate
CID 54040757
tert-butyl (2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 44819169
tert-butyl (2S)-2-[(6-chloro-5-pyrimidin-5-yl-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 22961821
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
tert-butyl (2S)-2-[(5-chloro-3-pyridinyl)oxymethyl]azetidine-1-carboxylate
CID 10780459
tert-butyl (2S)-2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 86610480
tert-butyl 2-[(4-chloroquinazolin-6-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 141113921

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate (CID 22961840) is tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is Cc1cc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cnc1Cl.
What is the InChIKey of tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is DTUYNVYBMCCTTN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23ClN2O3/c1-11-8-13(9-18-14(11)17)21-10-12-6-5-7-19(12)15(20)22-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 326.82 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 22961840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).