N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide

C19H29N3O3 — CID 133127621

IUPACN-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide
SMILESCC(C)[C@@H]1CN(CC(N)=O)C[C@H]1NC(=O)CCCOc1ccccc1
InChIInChI=1S/C19H29N3O3/c1-14(2)16-11-22(13-18(20)23)12-17(16)21-19(24)9-6-10-25-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H2,20,23)(H,21,24)/t16-,17+/m0/s1
InChIKeyVWQHMEVLJCXRJP-DLBZAZTESA-N
MW347.46 g/mol
LogP1.40
Rot. Bonds9

About N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide

N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide (PubChem CID 133127621) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide
PubChem CID133127621
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC NameN-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide
SMILESCC(C)[C@@H]1CN(CC(N)=O)C[C@H]1NC(=O)CCCOc1ccccc1
InChIInChI=1S/C19H29N3O3/c1-14(2)16-11-22(13-18(20)23)12-17(16)21-19(24)9-6-10-25-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H2,20,23)(H,21,24)/t16-,17+/m0/s1
InChIKeyVWQHMEVLJCXRJP-DLBZAZTESA-N
XLogP1.40
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-(4-tert-butylphenoxy)butanamide
CID 24590901
4-(4-phenoxybutanoylamino)oxolane-3-carboxylic acid
CID 66221172
N-(2-aminopropyl)-4-phenoxybutanamide
CID 82354182
N-[2-(methylamino)propyl]-4-phenoxybutanamide
CID 120827212
N-[(2S)-2-hydroxypropyl]-4-phenoxybutanamide
CID 83030039
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-phenoxybutanamide
CID 24504189
(4-phenoxybutanoylamino) acetate
CID 175438575
2-methyl-3-(4-phenoxybutanoylamino)propanoic acid
CID 62676928
2-[(3R,4S)-3-(4-phenoxybutanoylamino)oxan-4-yl]oxyacetic acid
CID 91788296
N-[(2R)-3-methylbutan-2-yl]-2-[4-(2-phenoxyethyl)piperazin-1-yl]acetamide
CID 30986083
prop-2-enyl 4-(4-phenoxybutanoylamino)piperidine-1-carboxylate
CID 108561202
1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
CID 133111217

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide?
The IUPAC name of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide (CID 133127621) is N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide.
What is the SMILES notation for N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide?
The canonical SMILES for N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide is CC(C)[C@@H]1CN(CC(N)=O)C[C@H]1NC(=O)CCCOc1ccccc1.
What is the InChIKey of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide?
The InChIKey is VWQHMEVLJCXRJP-DLBZAZTESA-N. The full InChI is InChI=1S/C19H29N3O3/c1-14(2)16-11-22(13-18(20)23)12-17(16)21-19(24)9-6-10-25-15-7-4-3-5-8-15/h3-5,7-8,14,16-17H,6,9-13H2,1-2H3,(H2,20,23)(H,21,24)/t16-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide?
N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide has a molecular weight of 347.46 g/mol, XLogP of 1.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide is sourced from PubChem (CID 133127621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).