(2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide

C23H27N3O5 — CID 119049748

IUPAC(2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide
SMILESCO[C@H]1C[C@H](C(=O)NNC(=O)COc2ccccc2Cc2ccccc2)N(C(C)=O)C1
InChIInChI=1S/C23H27N3O5/c1-16(27)26-14-19(30-2)13-20(26)23(29)25-24-22(28)15-31-21-11-7-6-10-18(21)12-17-8-4-3-5-9-17/h3-11,19-20H,12-15H2,1-2H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChIKeyKGHHGUWZJZSIDL-VQTJNVASSA-N
MW425.49 g/mol
LogP1.44
Rot. Bonds7

About (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide

(2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide (PubChem CID 119049748) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide
PubChem CID119049748
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name(2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide
SMILESCO[C@H]1C[C@H](C(=O)NNC(=O)COc2ccccc2Cc2ccccc2)N(C(C)=O)C1
InChIInChI=1S/C23H27N3O5/c1-16(27)26-14-19(30-2)13-20(26)23(29)25-24-22(28)15-31-21-11-7-6-10-18(21)12-17-8-4-3-5-9-17/h3-11,19-20H,12-15H2,1-2H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1
InChIKeyKGHHGUWZJZSIDL-VQTJNVASSA-N
XLogP1.44
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-methoxy-2-(methylcarbamoyl)pyrrolidine-1-carboxylate
CID 18404291
2-(2-benzylphenoxy)-N-methylacetamide
CID 7661700
N'-[2-(2-benzylphenoxy)acetyl]-4-methylpentanehydrazide
CID 34756829
N'-[2-(2-benzylphenoxy)acetyl]pentanehydrazide
CID 27225929
methyl 2-(2-benzylphenoxy)acetate
CID 43237517
1-[[2-(2-benzylphenoxy)acetyl]amino]-3-tert-butylthiourea
CID 9425577
1-(4-acetylpiperazin-1-yl)-2-(2-benzylphenoxy)ethanone
CID 78767258
(2S,4S)-4-methoxy-1-[(2-phenylmethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 128979723
N'-[2-(2-benzylphenoxy)acetyl]-2-(3-methylphenoxy)acetohydrazide
CID 7943215
methyl (2S)-2-[[2-(2-benzylphenoxy)acetyl]amino]-3-methylbutanoate
CID 55943159
2-(2-benzylphenoxy)-N-methylsulfonylacetamide
CID 134106534
N'-[2-(2-benzylphenoxy)acetyl]-2-(3-fluorophenyl)acetohydrazide
CID 27225851

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide?
The IUPAC name of (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide (CID 119049748) is (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide?
The canonical SMILES for (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide is CO[C@H]1C[C@H](C(=O)NNC(=O)COc2ccccc2Cc2ccccc2)N(C(C)=O)C1.
What is the InChIKey of (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide?
The InChIKey is KGHHGUWZJZSIDL-VQTJNVASSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-16(27)26-14-19(30-2)13-20(26)23(29)25-24-22(28)15-31-21-11-7-6-10-18(21)12-17-8-4-3-5-9-17/h3-11,19-20H,12-15H2,1-2H3,(H,24,28)(H,25,29)/t19-,20+/m0/s1.
What are the key properties of (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide?
(2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide has a molecular weight of 425.49 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-1-acetyl-N'-[2-(2-benzylphenoxy)acetyl]-4-methoxypyrrolidine-2-carbohydrazide is sourced from PubChem (CID 119049748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).