tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate

C22H33ClN2O3 — CID 139419615

IUPACtert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESCC/C=C\CC(C)[C@@H]1CC[C@H]([C@H](O)c2ccc(Cl)nc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33ClN2O3/c1-6-7-8-9-15(2)17-11-12-18(25(17)21(27)28-22(3,4)5)20(26)16-10-13-19(23)24-14-16/h7-8,10,13-15,17-18,20,26H,6,9,11-12H2,1-5H3/b8-7-/t15?,17-,18+,20+/m0/s1
InChIKeyVPSOBAQWVNRYBK-GDCZPBOSSA-N
MW408.97 g/mol
LogP5.53
Rot. Bonds6

About tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate (PubChem CID 139419615) has the molecular formula C22H33ClN2O3 and a molecular weight of 408.97 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate
PubChem CID139419615
Molecular FormulaC22H33ClN2O3
Molecular Weight408.97 g/mol
Exact Mass408.22
IUPAC Nametert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate
SMILESCC/C=C\CC(C)[C@@H]1CC[C@H]([C@H](O)c2ccc(Cl)nc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33ClN2O3/c1-6-7-8-9-15(2)17-11-12-18(25(17)21(27)28-22(3,4)5)20(26)16-10-13-19(23)24-14-16/h7-8,10,13-15,17-18,20,26H,6,9,11-12H2,1-5H3/b8-7-/t15?,17-,18+,20+/m0/s1
InChIKeyVPSOBAQWVNRYBK-GDCZPBOSSA-N
XLogP5.53
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.97
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (2S,5S)-2-[(S)-(3,4-dichlorophenyl)-hydroxymethyl]-5-methylpyrrolidine-1-carboxylate
CID 70166665
tert-butyl 2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[(2-fluoro-3-pyridinyl)methyl-(2-hydroxyethyl)carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 122462081
tert-butyl (2R,5S)-2-[(R)-hydroxy(pyridin-3-yl)methyl]-5-[[4-[[(2S)-2-methylbutanoyl]amino]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58125229
tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[[4-[methyl-[(3-methyl-4-oxoquinazolin-2-yl)methyl]carbamoyl]phenyl]methyl]pyrrolidine-1-carboxylate
CID 122674365
tert-butyl (2R,5R)-2-[(5-fluoro-3-pyridinyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate
CID 175179250
tert-butyl (2R,5R)-2-[(R)-(5-fluoro-3-pyridinyl)-hydroxymethyl]-5-propylpyrrolidine-1-carboxylate
CID 155694855
tert-butyl 4-[hydroxy-(6-methyl-3-pyridinyl)methyl]piperidine-1-carboxylate;ethane
CID 163385940
tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl 4-[(2R,3R)-2-(chloromethyl)-3-(6-chloro-3-pyridinyl)-3-hydroxypropylidene]piperidine-1-carboxylate
CID 138977380
tert-butyl (2S,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate;tert-butyl (2R,5R)-2-[(4-aminophenyl)methyl]-5-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 159025336
tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11290241
tert-butyl 2-[hydroxy-(3-phenylmethoxyphenyl)methyl]-5-methylpyrrolidine-1-carboxylate
CID 138481049

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate (CID 139419615) is tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate is CC/C=C\CC(C)[C@@H]1CC[C@H]([C@H](O)c2ccc(Cl)nc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is VPSOBAQWVNRYBK-GDCZPBOSSA-N. The full InChI is InChI=1S/C22H33ClN2O3/c1-6-7-8-9-15(2)17-11-12-18(25(17)21(27)28-22(3,4)5)20(26)16-10-13-19(23)24-14-16/h7-8,10,13-15,17-18,20,26H,6,9,11-12H2,1-5H3/b8-7-/t15?,17-,18+,20+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 408.97 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[(R)-(6-chloro-3-pyridinyl)-hydroxymethyl]-5-[(Z)-hept-4-en-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 139419615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).