methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate

C23H33N3O4 — CID 134355725

IUPACmethyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CC1CCN(C(=O)C2CCCN2C)CC1
InChIInChI=1S/C23H33N3O4/c1-25-12-6-9-20(25)22(28)26-13-10-18(11-14-26)16-21(27)24-19(23(29)30-2)15-17-7-4-3-5-8-17/h3-5,7-8,18-20H,6,9-16H2,1-2H3,(H,24,27)
InChIKeyXNISSWHXEHHVQN-UHFFFAOYSA-N
MW415.53 g/mol
LogP1.61
Rot. Bonds7

About methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate

methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate (PubChem CID 134355725) has the molecular formula C23H33N3O4 and a molecular weight of 415.53 g/mol. Its IUPAC name is methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate
PubChem CID134355725
Molecular FormulaC23H33N3O4
Molecular Weight415.53 g/mol
Exact Mass415.25
IUPAC Namemethyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NC(=O)CC1CCN(C(=O)C2CCCN2C)CC1
InChIInChI=1S/C23H33N3O4/c1-25-12-6-9-20(25)22(28)26-13-10-18(11-14-26)16-21(27)24-19(23(29)30-2)15-17-7-4-3-5-8-17/h3-5,7-8,18-20H,6,9-16H2,1-2H3,(H,24,27)
InChIKeyXNISSWHXEHHVQN-UHFFFAOYSA-N
XLogP1.61
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[2-[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355688
methyl (2S)-2-[[2-[4-[(2S)-1-acetylpyrrolidine-2-carbonyl]piperazin-1-yl]acetyl]amino]-3-phenylpropanoate
CID 134355675
methyl (2S)-3-(4-phenylmethoxyphenyl)-2-[[2-[1-(3-pyridin-3-ylpropanoyl)piperidin-4-yl]acetyl]amino]propanoate
CID 139497359
tert-butyl 4-[2-[[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]piperidine-1-carboxylate
CID 134355763
methyl (2S)-2-[[2-(3H-diazirin-3-yl)acetyl]amino]-3-phenylpropanoate
CID 146167000
(2S)-2-(methylamino)-3-phenylpropanoic acid;(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 161392114
(2S)-3-phenyl-2-[[2-(1-propan-2-ylpiperidin-4-yl)acetyl]amino]propanoic acid
CID 72910352
CID 53495893
CID 53495893
tert-butyl 2-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4527733
methyl (2S)-2-[[2-[1-[3-(4-cyanophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355798
methyl (2S)-2-[[2-[1-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355817
methyl (2S)-2-[[2-[1-[3-(3-fluorophenyl)propanoyl]piperidin-4-yl]acetyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 134355648

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate (CID 134355725) is methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NC(=O)CC1CCN(C(=O)C2CCCN2C)CC1.
What is the InChIKey of methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is XNISSWHXEHHVQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O4/c1-25-12-6-9-20(25)22(28)26-13-10-18(11-14-26)16-21(27)24-19(23(29)30-2)15-17-7-4-3-5-8-17/h3-5,7-8,18-20H,6,9-16H2,1-2H3,(H,24,27).
What are the key properties of methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate?
methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 415.53 g/mol, XLogP of 1.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[1-(1-methylpyrrolidine-2-carbonyl)piperidin-4-yl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 134355725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).