(2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide

C19H27N3O4 — CID 97101186

IUPAC(2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)[C@H]2CCCN2C2CCOCC2)cc1
InChIInChI=1S/C19H27N3O4/c1-2-26-16-7-5-14(6-8-16)18(23)20-21-19(24)17-4-3-11-22(17)15-9-12-25-13-10-15/h5-8,15,17H,2-4,9-13H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1
InChIKeyBPZSYMNSEYHNBC-QGZVFWFLSA-N
MW361.44 g/mol
LogP1.49
Rot. Bonds5

About (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide

(2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide (PubChem CID 97101186) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide.

Molecular Properties

Compound Name(2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide
PubChem CID97101186
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Name(2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide
SMILESCCOc1ccc(C(=O)NNC(=O)[C@H]2CCCN2C2CCOCC2)cc1
InChIInChI=1S/C19H27N3O4/c1-2-26-16-7-5-14(6-8-16)18(23)20-21-19(24)17-4-3-11-22(17)15-9-12-25-13-10-15/h5-8,15,17H,2-4,9-13H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1
InChIKeyBPZSYMNSEYHNBC-QGZVFWFLSA-N
XLogP1.49
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide?
The IUPAC name of (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide (CID 97101186) is (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide.
What is the SMILES notation for (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide?
The canonical SMILES for (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide is CCOc1ccc(C(=O)NNC(=O)[C@H]2CCCN2C2CCOCC2)cc1.
What is the InChIKey of (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide?
The InChIKey is BPZSYMNSEYHNBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-2-26-16-7-5-14(6-8-16)18(23)20-21-19(24)17-4-3-11-22(17)15-9-12-25-13-10-15/h5-8,15,17H,2-4,9-13H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1.
What are the key properties of (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide?
(2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide has a molecular weight of 361.44 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-(4-ethoxybenzoyl)-1-(oxan-4-yl)pyrrolidine-2-carbohydrazide is sourced from PubChem (CID 97101186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).