N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide

C16H21N3O2 — CID 70735296

IUPACN-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@@H]1CN(c2nc3ccccc3o2)C[C@H]1NC(C)=O
InChIInChI=1S/C16H21N3O2/c1-3-6-12-9-19(10-14(12)17-11(2)20)16-18-13-7-4-5-8-15(13)21-16/h4-5,7-8,12,14H,3,6,9-10H2,1-2H3,(H,17,20)/t12-,14-/m1/s1
InChIKeyAYCSMLQBPKIENN-TZMCWYRMSA-N
MW287.36 g/mol
LogP2.57
Rot. Bonds4

About N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide (PubChem CID 70735296) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide
PubChem CID70735296
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC NameN-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide
SMILESCCC[C@@H]1CN(c2nc3ccccc3o2)C[C@H]1NC(C)=O
InChIInChI=1S/C16H21N3O2/c1-3-6-12-9-19(10-14(12)17-11(2)20)16-18-13-7-4-5-8-15(13)21-16/h4-5,7-8,12,14H,3,6,9-10H2,1-2H3,(H,17,20)/t12-,14-/m1/s1
InChIKeyAYCSMLQBPKIENN-TZMCWYRMSA-N
XLogP2.57
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzoxazol-2-yl)pyrrolidine-3,4-diol
CID 106673452
1-[(3R,4S)-1-(1,3-benzoxazol-2-yl)-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 134697273
1-(1,3-benzoxazol-2-yl)-N-(1-ethylpiperidin-4-yl)piperidine-4-carboxamide
CID 42014957
1-(1,3-benzoxazol-2-yl)-N-butylpiperidine-4-carboxamide
CID 15993683
N-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]butanamide
CID 121109371
2-(4-propylpiperazin-1-yl)-1,3-benzoxazole
CID 11395660
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
2-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]amino]-2-methylpentanoic acid
CID 119191903
1-(1,3-benzoxazol-2-yl)-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
CID 26025752
3-[[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-ethylamino]propanoic acid
CID 119190939
(1R,2S,8S,9S)-11-(1,3-benzoxazol-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689966
1-(1,3-benzoxazol-2-yl)-N-butyl-N-phenylpiperidine-4-carboxamide
CID 24584534

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide (CID 70735296) is N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide is CCC[C@@H]1CN(c2nc3ccccc3o2)C[C@H]1NC(C)=O.
What is the InChIKey of N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide?
The InChIKey is AYCSMLQBPKIENN-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-3-6-12-9-19(10-14(12)17-11(2)20)16-18-13-7-4-5-8-15(13)21-16/h4-5,7-8,12,14H,3,6,9-10H2,1-2H3,(H,17,20)/t12-,14-/m1/s1.
What are the key properties of N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide has a molecular weight of 287.36 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(1,3-benzoxazol-2-yl)-4-propylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70735296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).