tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

C21H27ClN4O4 — CID 87826359

IUPACtert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(COc1cccnc1Cl)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H27ClN4O4/c1-20(2,3)30-19(28)26-12-6-9-21(26,14-29-16-8-4-10-24-17(16)22)18(27)25-11-5-7-15(25)13-23/h4,8,10,15H,5-7,9,11-12,14H2,1-3H3/t15-,21-/m0/s1
InChIKeyBRCBPCPPSNVPTA-BTYIYWSLSA-N
MW434.92 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 87826359) has the molecular formula C21H27ClN4O4 and a molecular weight of 434.92 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID87826359
Molecular FormulaC21H27ClN4O4
Molecular Weight434.92 g/mol
Exact Mass434.17
IUPAC Nametert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@]1(COc1cccnc1Cl)C(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C21H27ClN4O4/c1-20(2,3)30-19(28)26-12-6-9-21(26,14-29-16-8-4-10-24-17(16)22)18(27)25-11-5-7-15(25)13-23/h4,8,10,15H,5-7,9,11-12,14H2,1-3H3/t15-,21-/m0/s1
InChIKeyBRCBPCPPSNVPTA-BTYIYWSLSA-N
XLogP3.40
TPSA95.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.92
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-2-[(4-bromo-2-chlorophenoxy)methyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 69419661
tert-butyl (2S,4S)-2-amino-4-(3-chloro-4-cyanophenyl)-2-(2-cyanopyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 69024324
tert-butyl (2R)-2-cyanopiperidine-1-carboxylate
CID 7019482
tert-butyl (2S,4S)-4-[(3-cyano-2-pyridinyl)amino]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 67506742
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 7135694
tert-butyl (2S)-2-[(3-cyano-2-pyridinyl)oxymethyl]piperidine-1-carboxylate
CID 97173574
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167453
tert-butyl (2S)-2-(3-chloropyrazin-2-yl)pyrrolidine-1-carboxylate
CID 124997181
tert-butyl (2S)-2-[[(3-cyano-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97172699
tert-butyl (1R,3S,4S,6R)-3-[(2S)-2-cyanopyrrolidine-1-carbonyl]-6-pyridin-2-yloxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86598922
(2R)-2-[(2-chlorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 6950565
tert-butyl 2-[(3-methyl-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 156848237

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate (CID 87826359) is tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@]1(COc1cccnc1Cl)C(=O)N1CCC[C@H]1C#N.
What is the InChIKey of tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is BRCBPCPPSNVPTA-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H27ClN4O4/c1-20(2,3)30-19(28)26-12-6-9-21(26,14-29-16-8-4-10-24-17(16)22)18(27)25-11-5-7-15(25)13-23/h4,8,10,15H,5-7,9,11-12,14H2,1-3H3/t15-,21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 434.92 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-chloro-3-pyridinyl)oxymethyl]-2-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 87826359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).