benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate

C18H17ClN2O3 — CID 95233599

IUPACbenzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H17ClN2O3/c19-16-9-8-14(11-20-16)17(22)21-10-4-7-15(21)18(23)24-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15H,4,7,10,12H2/t15-/m0/s1
InChIKeyBRMFNMYFPASLBR-HNNXBMFYSA-N
MW344.80 g/mol
LogP3.08
Rot. Bonds4

About benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate

benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 95233599) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
PubChem CID95233599
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Namebenzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)c1ccc(Cl)nc1
InChIInChI=1S/C18H17ClN2O3/c19-16-9-8-14(11-20-16)17(22)21-10-4-7-15(21)18(23)24-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15H,4,7,10,12H2/t15-/m0/s1
InChIKeyBRMFNMYFPASLBR-HNNXBMFYSA-N
XLogP3.08
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.08
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

benzyl (2R)-1-[6-[(2R)-2-phenylmethoxycarbonylpyrrolidine-1-carbonyl]pyridine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54082754
benzyl (2S)-1-[3,5-bis(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 10599446
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (2S)-1-[6-oxo-6-[(2S)-2-phenylmethoxycarbonylpyrrolidin-1-yl]hexanoyl]pyrrolidine-2-carboxylate
CID 54052130
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
benzyl (2R)-1-(4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 95233594
benzyl (2R)-1-[3-(cyanomethyl)benzoyl]pyrrolidine-2-carboxylate
CID 95233575
benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
CID 70078151
benzyl (2R)-1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 1270397
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
benzyl (2S)-1-[(2S)-1-(3-phenylpropanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 54563213
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate (CID 95233599) is benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate is O=C(OCc1ccccc1)[C@@H]1CCCN1C(=O)c1ccc(Cl)nc1.
What is the InChIKey of benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is BRMFNMYFPASLBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-16-9-8-14(11-20-16)17(22)21-10-4-7-15(21)18(23)24-12-13-5-2-1-3-6-13/h1-3,5-6,8-9,11,15H,4,7,10,12H2/t15-/m0/s1.
What are the key properties of benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate?
benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-(6-chloropyridine-3-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 95233599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).