benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate

C20H25N3O3 — CID 175291873

IUPACbenzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate
SMILESCO[C@@H](C)C1CNCC(c2cccnc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O3/c1-15(25-2)18-12-22-13-19(17-9-6-10-21-11-17)23(18)20(24)26-14-16-7-4-3-5-8-16/h3-11,15,18-19,22H,12-14H2,1-2H3/t15-,18?,19?/m0/s1
InChIKeyFRTOXMCYIQMBKR-MNNVXMFVSA-N
MW355.44 g/mol
LogP2.77
Rot. Bonds5

About benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate

benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate (PubChem CID 175291873) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate
PubChem CID175291873
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Namebenzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate
SMILESCO[C@@H](C)C1CNCC(c2cccnc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C20H25N3O3/c1-15(25-2)18-12-22-13-19(17-9-6-10-21-11-17)23(18)20(24)26-14-16-7-4-3-5-8-16/h3-11,15,18-19,22H,12-14H2,1-2H3/t15-,18?,19?/m0/s1
InChIKeyFRTOXMCYIQMBKR-MNNVXMFVSA-N
XLogP2.77
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,4R)-3-phenylmethoxycarbonyl-2-pyridin-3-yl-1,3-thiazolidine-4-carboxylic acid
CID 68804126
benzyl (2S,5R)-2-phenyl-5-(pyridin-3-ylmethyl)pyrrolidine-1-carboxylate
CID 102028482
N-benzyl-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide;hydrochloride
CID 120755244
benzyl 2-[6-(1-methoxyethyl)-3-pyridinyl]piperazine-1-carboxylate
CID 175918378
N-(benzylcarbamoyl)-2-(2-pyridin-3-ylpiperazin-1-yl)acetamide
CID 120755361
benzyl (2S)-3-methyl-2-[methyl-(2-pyridin-3-ylazetidine-1-carbonyl)amino]butanoate
CID 177220014
N-[1-oxo-1-(2-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-2-phenoxyacetamide
CID 120732203
N-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]-2-phenylacetamide;hydrochloride
CID 120730149
benzyl (2S)-3-methyl-2-[methyl-[(5S)-2-methyl-5-pyridin-3-ylpyrazolidine-1-carbonyl]amino]butanoate
CID 177219689
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
3-phenyl-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one;hydrochloride
CID 120731691
methyl 4-[(2-pyridin-3-ylpiperazin-1-yl)methyl]benzoate;hydrochloride
CID 120767725

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate?
The IUPAC name of benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate (CID 175291873) is benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate.
What is the SMILES notation for benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate?
The canonical SMILES for benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate is CO[C@@H](C)C1CNCC(c2cccnc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate?
The InChIKey is FRTOXMCYIQMBKR-MNNVXMFVSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-15(25-2)18-12-22-13-19(17-9-6-10-21-11-17)23(18)20(24)26-14-16-7-4-3-5-8-16/h3-11,15,18-19,22H,12-14H2,1-2H3/t15-,18?,19?/m0/s1.
What are the key properties of benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate?
benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate has a molecular weight of 355.44 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(1S)-1-methoxyethyl]-6-pyridin-3-ylpiperazine-1-carboxylate is sourced from PubChem (CID 175291873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).