N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide

C21H31N3O2 — CID 155506593

IUPACN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide
SMILESCN(CC(=O)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)C1CCCC1
InChIInChI=1S/C21H31N3O2/c1-23(18-9-5-6-10-18)14-21(25)22-17-11-19-15-26-20(13-24(19)12-17)16-7-3-2-4-8-16/h2-4,7-8,17-20H,5-6,9-15H2,1H3,(H,22,25)/t17-,19+,20-/m1/s1
InChIKeyKFPVLZXCTMLIOF-YZGWKJHDSA-N
MW357.50 g/mol
LogP2.19
Rot. Bonds5

About N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide

N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide (PubChem CID 155506593) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide
PubChem CID155506593
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide
SMILESCN(CC(=O)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)C1CCCC1
InChIInChI=1S/C21H31N3O2/c1-23(18-9-5-6-10-18)14-21(25)22-17-11-19-15-26-20(13-24(19)12-17)16-7-3-2-4-8-16/h2-4,7-8,17-20H,5-6,9-15H2,1H3,(H,22,25)/t17-,19+,20-/m1/s1
InChIKeyKFPVLZXCTMLIOF-YZGWKJHDSA-N
XLogP2.19
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide with MolForge

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Related Compounds

N-[2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]benzamide
CID 154822716
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(2-oxo-1-pyridinyl)acetamide
CID 154818205
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-phenoxybutanamide
CID 155494372
(3S,7R,8aS)-N-cyclopentyl-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 155505223
(2S)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-3-phenylpropanamide
CID 155501997
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-methyloxetane-3-carboxamide
CID 155502996
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(3-hydroxyphenyl)propanamide
CID 155509977
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,3-benzodioxol-5-yl)propanamide
CID 154816342
N-[(3S,7R,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(dimethylcarbamoylamino)acetamide
CID 155500489
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(5-methyl-2,4-dioxopyrimidin-1-yl)acetamide
CID 155500686
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 154820381
(2S)-2-N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyrrolidine-1,2-dicarboxamide
CID 155502661

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide?
The IUPAC name of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide (CID 155506593) is N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide is CN(CC(=O)N[C@@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)C1CCCC1.
What is the InChIKey of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide?
The InChIKey is KFPVLZXCTMLIOF-YZGWKJHDSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-23(18-9-5-6-10-18)14-21(25)22-17-11-19-15-26-20(13-24(19)12-17)16-7-3-2-4-8-16/h2-4,7-8,17-20H,5-6,9-15H2,1H3,(H,22,25)/t17-,19+,20-/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide?
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide has a molecular weight of 357.50 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-[cyclopentyl(methyl)amino]acetamide is sourced from PubChem (CID 155506593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).