2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

C16H22ClN3O3 — CID 128970407

IUPAC2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESCC1(NCC(=O)O)CCN(CC(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClN3O3/c1-16(19-9-15(22)23)5-6-20(11-16)10-14(21)18-8-12-3-2-4-13(17)7-12/h2-4,7,19H,5-6,8-11H2,1H3,(H,18,21)(H,22,23)
InChIKeyZSWADIVBLJZLPW-UHFFFAOYSA-N
MW339.82 g/mol
LogP1.09
Rot. Bonds7

About 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid

2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (PubChem CID 128970407) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
PubChem CID128970407
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
SMILESCC1(NCC(=O)O)CCN(CC(=O)NCc2cccc(Cl)c2)C1
InChIInChI=1S/C16H22ClN3O3/c1-16(19-9-15(22)23)5-6-20(11-16)10-14(21)18-8-12-3-2-4-13(17)7-12/h2-4,7,19H,5-6,8-11H2,1H3,(H,18,21)(H,22,23)
InChIKeyZSWADIVBLJZLPW-UHFFFAOYSA-N
XLogP1.09
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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N-[(3-chlorophenyl)methyl]propanamide
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2-[[1-[2-(3-chlorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
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1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
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CID 7266322
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CID 11940864
N-(5-chloro-2-hydroxyphenyl)-1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]piperidine-4-carboxamide
CID 60511834
2-[2-[(3-chlorophenyl)methylamino]-2-oxoethoxy]acetic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid (CID 128970407) is 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is CC1(NCC(=O)O)CCN(CC(=O)NCc2cccc(Cl)c2)C1.
What is the InChIKey of 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
The InChIKey is ZSWADIVBLJZLPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O3/c1-16(19-9-15(22)23)5-6-20(11-16)10-14(21)18-8-12-3-2-4-13(17)7-12/h2-4,7,19H,5-6,8-11H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid?
2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid has a molecular weight of 339.82 g/mol, XLogP of 1.09, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid is sourced from PubChem (CID 128970407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).