ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate

C23H35N3O6 — CID 139453437

IUPACethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C1CCN(CCC2(C)OCCO2)CC1)c1ccc(OC)nc1
InChIInChI=1S/C23H35N3O6/c1-4-30-21(27)15-19(18-5-6-20(29-3)24-16-18)25-22(28)17-7-10-26(11-8-17)12-9-23(2)31-13-14-32-23/h5-6,16-17,19H,4,7-15H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyPQTUQPDRLRVEEK-IBGZPJMESA-N
MW449.55 g/mol
LogP2.07
Rot. Bonds10

About ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate

ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate (PubChem CID 139453437) has the molecular formula C23H35N3O6 and a molecular weight of 449.55 g/mol. Its IUPAC name is ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate
PubChem CID139453437
Molecular FormulaC23H35N3O6
Molecular Weight449.55 g/mol
Exact Mass449.25
IUPAC Nameethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate
SMILESCCOC(=O)C[C@H](NC(=O)C1CCN(CCC2(C)OCCO2)CC1)c1ccc(OC)nc1
InChIInChI=1S/C23H35N3O6/c1-4-30-21(27)15-19(18-5-6-20(29-3)24-16-18)25-22(28)17-7-10-26(11-8-17)12-9-23(2)31-13-14-32-23/h5-6,16-17,19H,4,7-15H2,1-3H3,(H,25,28)/t19-/m0/s1
InChIKeyPQTUQPDRLRVEEK-IBGZPJMESA-N
XLogP2.07
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate with MolForge

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Related Compounds

ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
methyl (3R)-3-[[1-[(E)-3-(6,7-dichloro-1-benzothiophen-5-yl)prop-2-enoyl]piperidine-4-carbonyl]amino]-3-(6-methoxy-3-pyridinyl)propanoate
CID 70339424
ethyl 3-(3-methoxyphenyl)-3-[[1-(3-phenoxypropanoyl)piperidine-4-carbonyl]amino]propanoate
CID 55878992
ethyl 3-(4-bromophenyl)-3-(piperidine-4-carbonylamino)propanoate;hydrochloride
CID 119316763
ethyl (3S)-3-(oxolane-3-carbonylamino)-3-phenylpropanoate
CID 58782549
ethyl 2-(butan-2-ylamino)-2-(6-methoxy-3-pyridinyl)acetate
CID 114937457
methyl 3-(4-aminophenyl)-3-(oxane-4-carbonylamino)propanoate
CID 57084051
ethyl 3-(6-methoxy-3-pyridinyl)-4-(methylamino)-4-sulfanylidenebutanoate
CID 134510820
3-(6-methoxy-3-pyridinyl)-3-(propylamino)propanamide
CID 114938790
ethane;ethyl 3-(3-bromopyrazol-1-yl)-3-(6-methoxy-3-pyridinyl)propanoate
CID 142348206
N-[1-(4-methoxyphenyl)propyl]-1-methylpiperidine-4-carboxamide
CID 132649950
ethyl 3-[(3-aminocyclohexanecarbonyl)amino]-3-(4-fluorophenyl)propanoate;hydrochloride
CID 119755345

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate?
The IUPAC name of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate (CID 139453437) is ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate is CCOC(=O)C[C@H](NC(=O)C1CCN(CCC2(C)OCCO2)CC1)c1ccc(OC)nc1.
What is the InChIKey of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate?
The InChIKey is PQTUQPDRLRVEEK-IBGZPJMESA-N. The full InChI is InChI=1S/C23H35N3O6/c1-4-30-21(27)15-19(18-5-6-20(29-3)24-16-18)25-22(28)17-7-10-26(11-8-17)12-9-23(2)31-13-14-32-23/h5-6,16-17,19H,4,7-15H2,1-3H3,(H,25,28)/t19-/m0/s1.
What are the key properties of ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate?
ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate has a molecular weight of 449.55 g/mol, XLogP of 2.07, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-(6-methoxy-3-pyridinyl)-3-[[1-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]piperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 139453437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).