(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

C19H26N4O3 — CID 155502661

IUPAC(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
SMILESNC(=O)N1CCC[C@H]1C(=O)N[C@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1
InChIInChI=1S/C19H26N4O3/c20-19(25)23-8-4-7-16(23)18(24)21-14-9-15-12-26-17(11-22(15)10-14)13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H2,20,25)(H,21,24)/t14-,15-,16-,17+/m0/s1
InChIKeyROCXWSUWKKVEOX-LUKYLMHMSA-N
MW358.44 g/mol
LogP0.86
Rot. Bonds3

About (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

(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 (PubChem CID 155502661) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID155502661
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name(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
SMILESNC(=O)N1CCC[C@H]1C(=O)N[C@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1
InChIInChI=1S/C19H26N4O3/c20-19(25)23-8-4-7-16(23)18(24)21-14-9-15-12-26-17(11-22(15)10-14)13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H2,20,25)(H,21,24)/t14-,15-,16-,17+/m0/s1
InChIKeyROCXWSUWKKVEOX-LUKYLMHMSA-N
XLogP0.86
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

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
(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
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
(3R)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
CID 163333714
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-[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
(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-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-hydroxycyclohexane-1-carboxamide
CID 155501075
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 154821183
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]-1-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 154817084
(2S)-N-[(3S,7S,8aS)-3-(4-chlorophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-2-phenylacetamide
CID 155505751

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is NC(=O)N1CCC[C@H]1C(=O)N[C@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1.
What is the InChIKey of (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?
The InChIKey is ROCXWSUWKKVEOX-LUKYLMHMSA-N. The full InChI is InChI=1S/C19H26N4O3/c20-19(25)23-8-4-7-16(23)18(24)21-14-9-15-12-26-17(11-22(15)10-14)13-5-2-1-3-6-13/h1-3,5-6,14-17H,4,7-12H2,(H2,20,25)(H,21,24)/t14-,15-,16-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 358.44 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 155502661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).