4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

C17H27N3O2 — CID 50959805

IUPAC4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
SMILESCN1C[C@H](NC(=O)CCCNCc2ccccc2)C[C@H]1CO
InChIInChI=1S/C17H27N3O2/c1-20-12-15(10-16(20)13-21)19-17(22)8-5-9-18-11-14-6-3-2-4-7-14/h2-4,6-7,15-16,18,21H,5,8-13H2,1H3,(H,19,22)/t15-,16+/m1/s1
InChIKeySOUFADCUXCMFEE-CVEARBPZSA-N
MW305.42 g/mol
LogP0.74
Rot. Bonds8

About 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide

4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide (PubChem CID 50959805) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide.

Molecular Properties

Compound Name4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
PubChem CID50959805
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Name4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide
SMILESCN1C[C@H](NC(=O)CCCNCc2ccccc2)C[C@H]1CO
InChIInChI=1S/C17H27N3O2/c1-20-12-15(10-16(20)13-21)19-17(22)8-5-9-18-11-14-6-3-2-4-7-14/h2-4,6-7,15-16,18,21H,5,8-13H2,1H3,(H,19,22)/t15-,16+/m1/s1
InChIKeySOUFADCUXCMFEE-CVEARBPZSA-N
XLogP0.74
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide?
The IUPAC name of 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide (CID 50959805) is 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide.
What is the SMILES notation for 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide?
The canonical SMILES for 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide is CN1C[C@H](NC(=O)CCCNCc2ccccc2)C[C@H]1CO.
What is the InChIKey of 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide?
The InChIKey is SOUFADCUXCMFEE-CVEARBPZSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-20-12-15(10-16(20)13-21)19-17(22)8-5-9-18-11-14-6-3-2-4-7-14/h2-4,6-7,15-16,18,21H,5,8-13H2,1H3,(H,19,22)/t15-,16+/m1/s1.
What are the key properties of 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide?
4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide has a molecular weight of 305.42 g/mol, XLogP of 0.74, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzylamino)-N-[(3R,5S)-5-(hydroxymethyl)-1-methylpyrrolidin-3-yl]butanamide is sourced from PubChem (CID 50959805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).