[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid

C19H23Cl2N3O4 — CID 123888512

IUPAC[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2N3O4/c1-22(19(27)28)16-11-24(18(26)6-8-23-7-2-3-17(23)25)10-13(16)12-4-5-14(20)15(21)9-12/h4-5,9,13,16H,2-3,6-8,10-11H2,1H3,(H,27,28)/t13-,16+/m1/s1
InChIKeyCLGFGNNARHYSKK-CJNGLKHVSA-N
MW428.32 g/mol
LogP2.91
Rot. Bonds5

About [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid

[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid (PubChem CID 123888512) has the molecular formula C19H23Cl2N3O4 and a molecular weight of 428.32 g/mol. Its IUPAC name is [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid
PubChem CID123888512
Molecular FormulaC19H23Cl2N3O4
Molecular Weight428.32 g/mol
Exact Mass427.11
IUPAC Name[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid
SMILESCN(C(=O)O)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H23Cl2N3O4/c1-22(19(27)28)16-11-24(18(26)6-8-23-7-2-3-17(23)25)10-13(16)12-4-5-14(20)15(21)9-12/h4-5,9,13,16H,2-3,6-8,10-11H2,1H3,(H,27,28)/t13-,16+/m1/s1
InChIKeyCLGFGNNARHYSKK-CJNGLKHVSA-N
XLogP2.91
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid?
The IUPAC name of [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid (CID 123888512) is [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid.
What is the SMILES notation for [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid?
The canonical SMILES for [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid is CN(C(=O)O)[C@H]1CN(C(=O)CCN2CCCC2=O)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid?
The InChIKey is CLGFGNNARHYSKK-CJNGLKHVSA-N. The full InChI is InChI=1S/C19H23Cl2N3O4/c1-22(19(27)28)16-11-24(18(26)6-8-23-7-2-3-17(23)25)10-13(16)12-4-5-14(20)15(21)9-12/h4-5,9,13,16H,2-3,6-8,10-11H2,1H3,(H,27,28)/t13-,16+/m1/s1.
What are the key properties of [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid?
[(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid has a molecular weight of 428.32 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-4-(3,4-dichlorophenyl)-1-[3-(2-oxopyrrolidin-1-yl)propanoyl]pyrrolidin-3-yl]-methylcarbamic acid is sourced from PubChem (CID 123888512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).