methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate

C11H13ClN2O2 — CID 57436785

IUPACmethyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cn1
InChIInChI=1S/C11H13ClN2O2/c1-16-11(15)9-6-13-5-8(9)10-3-2-7(12)4-14-10/h2-4,8-9,13H,5-6H2,1H3/t8-,9-/m1/s1
InChIKeyTZSTXNVBVAPFHR-RKDXNWHRSA-N
MW240.69 g/mol
LogP1.21
Rot. Bonds2

About methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate

methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate (PubChem CID 57436785) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate
PubChem CID57436785
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Namemethyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cn1
InChIInChI=1S/C11H13ClN2O2/c1-16-11(15)9-6-13-5-8(9)10-3-2-7(12)4-14-10/h2-4,8-9,13H,5-6H2,1H3/t8-,9-/m1/s1
InChIKeyTZSTXNVBVAPFHR-RKDXNWHRSA-N
XLogP1.21
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate (CID 57436785) is methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CNC[C@H]1c1ccc(Cl)cn1.
What is the InChIKey of methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate?
The InChIKey is TZSTXNVBVAPFHR-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-16-11(15)9-6-13-5-8(9)10-3-2-7(12)4-14-10/h2-4,8-9,13H,5-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate?
methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate has a molecular weight of 240.69 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 57436785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).