N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide

C21H30N2O3 — CID 91767668

IUPACN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C21H30N2O3/c1-16(2)9-14-26-20-10-13-25-15-18(20)22-21(24)17-7-3-4-8-19(17)23-11-5-6-12-23/h3-4,7-9,18,20H,5-6,10-15H2,1-2H3,(H,22,24)/t18-,20+/m1/s1
InChIKeySCEFXCPEYNOHKD-QUCCMNQESA-N
MW358.48 g/mol
LogP3.16
Rot. Bonds6

About N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide

N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide (PubChem CID 91767668) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
PubChem CID91767668
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC NameN-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide
SMILESCC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1ccccc1N1CCCC1
InChIInChI=1S/C21H30N2O3/c1-16(2)9-14-26-20-10-13-25-15-18(20)22-21(24)17-7-3-4-8-19(17)23-11-5-6-12-23/h3-4,7-9,18,20H,5-6,10-15H2,1-2H3,(H,22,24)/t18-,20+/m1/s1
InChIKeySCEFXCPEYNOHKD-QUCCMNQESA-N
XLogP3.16
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]isoquinoline-5-carboxamide
CID 91777302
7-methyl-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 133268819
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide
CID 91769067
2-amino-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-4-phenylpyrimidine-5-carboxamide
CID 90647424
6-fluoro-N-[(3S,4R)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-oxo-1H-quinoline-4-carboxamide
CID 133267535
2-[(3S,4R)-4-[(2-morpholin-4-ylbenzoyl)amino]oxan-3-yl]oxyacetic acid
CID 91793018
6-ethyl-1,5-dimethyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-oxopyridine-3-carboxamide
CID 91781826
5-fluoro-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyridine-3-carboxamide
CID 91764511
3-[(dimethylamino)methyl]-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]benzamide
CID 91786755
2-(1,3-benzodioxol-5-yl)-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]acetamide
CID 91770717
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-1,3-thiazole-4-carboxamide
CID 91774050
2-cyclopropyl-N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]pyrimidine-5-carboxamide
CID 91770487

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide (CID 91767668) is N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide is CC(C)=CCO[C@H]1CCOC[C@H]1NC(=O)c1ccccc1N1CCCC1.
What is the InChIKey of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide?
The InChIKey is SCEFXCPEYNOHKD-QUCCMNQESA-N. The full InChI is InChI=1S/C21H30N2O3/c1-16(2)9-14-26-20-10-13-25-15-18(20)22-21(24)17-7-3-4-8-19(17)23-11-5-6-12-23/h3-4,7-9,18,20H,5-6,10-15H2,1-2H3,(H,22,24)/t18-,20+/m1/s1.
What are the key properties of N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide?
N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide has a molecular weight of 358.48 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-(3-methylbut-2-enoxy)oxan-3-yl]-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 91767668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).