(3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide

C25H31N3O4 — CID 92620250

IUPAC(3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide
SMILESCCOCc1ccc(C(=O)N(C)Cc2ccc([C@H]3CN(C(C)=O)C[C@@H]3C(N)=O)cc2)cc1
InChIInChI=1S/C25H31N3O4/c1-4-32-16-19-7-11-21(12-8-19)25(31)27(3)13-18-5-9-20(10-6-18)22-14-28(17(2)29)15-23(22)24(26)30/h5-12,22-23H,4,13-16H2,1-3H3,(H2,26,30)/t22-,23+/m1/s1
InChIKeyMFMVHZAOFDHSTQ-PKTZIBPZSA-N
MW437.54 g/mol
LogP2.54
Rot. Bonds8

About (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide

(3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide (PubChem CID 92620250) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide
PubChem CID92620250
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name(3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide
SMILESCCOCc1ccc(C(=O)N(C)Cc2ccc([C@H]3CN(C(C)=O)C[C@@H]3C(N)=O)cc2)cc1
InChIInChI=1S/C25H31N3O4/c1-4-32-16-19-7-11-21(12-8-19)25(31)27(3)13-18-5-9-20(10-6-18)22-14-28(17(2)29)15-23(22)24(26)30/h5-12,22-23H,4,13-16H2,1-3H3,(H2,26,30)/t22-,23+/m1/s1
InChIKeyMFMVHZAOFDHSTQ-PKTZIBPZSA-N
XLogP2.54
TPSA92.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide (CID 92620250) is (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide is CCOCc1ccc(C(=O)N(C)Cc2ccc([C@H]3CN(C(C)=O)C[C@@H]3C(N)=O)cc2)cc1.
What is the InChIKey of (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is MFMVHZAOFDHSTQ-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-4-32-16-19-7-11-21(12-8-19)25(31)27(3)13-18-5-9-20(10-6-18)22-14-28(17(2)29)15-23(22)24(26)30/h5-12,22-23H,4,13-16H2,1-3H3,(H2,26,30)/t22-,23+/m1/s1.
What are the key properties of (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide?
(3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-acetyl-4-[4-[[[4-(ethoxymethyl)benzoyl]-methylamino]methyl]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 92620250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).