tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate

C16H23ClN2O2 — CID 157407419

IUPACtert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-11-7-13(18-9-14(11)17)8-12-5-6-19(10-12)15(20)21-16(2,3)4/h7,9,12H,5-6,8,10H2,1-4H3/t12-/m0/s1
InChIKeyZBVLKVCZCGMJCC-LBPRGKRZSA-N
MW310.83 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 157407419) has the molecular formula C16H23ClN2O2 and a molecular weight of 310.83 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
PubChem CID157407419
Molecular FormulaC16H23ClN2O2
Molecular Weight310.83 g/mol
Exact Mass310.14
IUPAC Nametert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1cc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl
InChIInChI=1S/C16H23ClN2O2/c1-11-7-13(18-9-14(11)17)8-12-5-6-19(10-12)15(20)21-16(2,3)4/h7,9,12H,5-6,8,10H2,1-4H3/t12-/m0/s1
InChIKeyZBVLKVCZCGMJCC-LBPRGKRZSA-N
XLogP3.84
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.83
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(5,6-dimethyl-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 159206233
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
4-[5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]pyrazin-2-yl]benzoic acid
CID 175660703
tert-butyl (3R)-3-[[5-(1H-pyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidine-1-carboxylate
CID 124941168
tert-butyl (3S)-3-[(5-chloropyrimidin-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 97171281
tert-butyl 3-[(4-chloro-5-methylpyrimidin-2-yl)sulfonylmethyl]pyrrolidine-1-carboxylate
CID 71634203
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-(pyridin-4-ylmethyl)pyrrolidine-1-carboxylate
CID 170629812
tert-butyl (3S)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate;sulfane
CID 157158385
tert-butyl 3-[(2-chlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902815
methyl 2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxylate
CID 170950850
tert-butyl (3S)-3-[(6-methoxy-3-pyridinyl)methyl]pyrrolidine-1-carboxylate;sulfane
CID 161346804

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate (CID 157407419) is tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate is Cc1cc(C[C@@H]2CCN(C(=O)OC(C)(C)C)C2)ncc1Cl.
What is the InChIKey of tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is ZBVLKVCZCGMJCC-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23ClN2O2/c1-11-7-13(18-9-14(11)17)8-12-5-6-19(10-12)15(20)21-16(2,3)4/h7,9,12H,5-6,8,10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 310.83 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5-chloro-4-methyl-2-pyridinyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 157407419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).