ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate

C22H32N4O4 — CID 174178160

IUPACethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N(C)C(C)C1CCCCC1
InChIInChI=1S/C22H32N4O4/c1-4-30-21(28)19-17(12-15-10-11-24-18(23)13-15)20(27)26(19)22(29)25(3)14(2)16-8-6-5-7-9-16/h10-11,13-14,16-17,19H,4-9,12H2,1-3H3,(H2,23,24)/t14?,17-,19?/m1/s1
InChIKeyPJNFHVSVTQJADC-LTCLLZNKSA-N
MW416.52 g/mol
LogP2.62
Rot. Bonds6

About ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate

ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate (PubChem CID 174178160) has the molecular formula C22H32N4O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate
PubChem CID174178160
Molecular FormulaC22H32N4O4
Molecular Weight416.52 g/mol
Exact Mass416.24
IUPAC Nameethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate
SMILESCCOC(=O)C1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N(C)C(C)C1CCCCC1
InChIInChI=1S/C22H32N4O4/c1-4-30-21(28)19-17(12-15-10-11-24-18(23)13-15)20(27)26(19)22(29)25(3)14(2)16-8-6-5-7-9-16/h10-11,13-14,16-17,19H,4-9,12H2,1-3H3,(H2,23,24)/t14?,17-,19?/m1/s1
InChIKeyPJNFHVSVTQJADC-LTCLLZNKSA-N
XLogP2.62
TPSA105.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate with MolForge

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Related Compounds

ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate
CID 123872204
ethyl 3-[(2-amino-4-pyridinyl)methyl]-1-[[1-cyclohexylethyl(methyl)amino]-hydroxymethyl]-4-hydroxy-4-methylazetidine-2-carboxylate
CID 123926138
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-(3,3-diphenylpropanoyl)-4-oxoazetidine-2-carboxylate
CID 147920892
(2S)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1S)-1-cyclohexyl-2,2,2-trifluoroethyl]-2-N-methoxy-4-oxoazetidine-1,2-dicarboxamide
CID 135169110
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-naphthalen-1-ylethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 91167581
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethyl]carbamoyl]-4-oxoazetidine-2-carboxylate
CID 118303486
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexylpropyl)-2-N-methyl-4-oxo-2-N-(1,3,5-triazin-2-yl)azetidine-1,2-dicarboxamide
CID 139580563
ethyl (2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[3-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)butanoyl]-4-oxoazetidine-2-carboxylate
CID 157401071
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(R)-cyclohexyl(cyclopropyl)methyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
CID 135168930
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-[(1R)-1-cyclohexylpropyl]-2-N-ethyl-4-oxo-2-N-pyrimidin-2-ylazetidine-1,2-dicarboxamide
CID 139580595
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-N-(1-cyclohexyl-2,2,2-trifluoroethyl)-2-N-(4-methoxyphenyl)-4-oxoazetidine-1,2-dicarboxamide
CID 139580572
(2S,3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[(3S)-3-cyclohexyl-4,4,4-trifluorobutanoyl]-N-ethyl-N-(2-methyl-4-pyridinyl)-4-oxoazetidine-2-carboxamide
CID 161483379

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate?
The IUPAC name of ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate (CID 174178160) is ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate.
What is the SMILES notation for ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate?
The canonical SMILES for ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate is CCOC(=O)C1[C@@H](Cc2ccnc(N)c2)C(=O)N1C(=O)N(C)C(C)C1CCCCC1.
What is the InChIKey of ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate?
The InChIKey is PJNFHVSVTQJADC-LTCLLZNKSA-N. The full InChI is InChI=1S/C22H32N4O4/c1-4-30-21(28)19-17(12-15-10-11-24-18(23)13-15)20(27)26(19)22(29)25(3)14(2)16-8-6-5-7-9-16/h10-11,13-14,16-17,19H,4-9,12H2,1-3H3,(H2,23,24)/t14?,17-,19?/m1/s1.
What are the key properties of ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate?
ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate has a molecular weight of 416.52 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[(2-amino-4-pyridinyl)methyl]-1-[1-cyclohexylethyl(methyl)carbamoyl]-4-oxoazetidine-2-carboxylate is sourced from PubChem (CID 174178160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).