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

C19H27N3O2 — CID 124840709

IUPAC(2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NC[C@@H]2CN3CCC[C@H]3CO2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H27N3O2/c1-14-11-22(18(14)15-6-3-2-4-7-15)19(23)20-10-17-12-21-9-5-8-16(21)13-24-17/h2-4,6-7,14,16-18H,5,8-13H2,1H3,(H,20,23)/t14-,16+,17-,18+/m1/s1
InChIKeyKOVAIKOZRDEWSP-SPUZQDLCSA-N
MW329.44 g/mol
LogP2.25
Rot. Bonds3

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

(2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide (PubChem CID 124840709) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is (2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide
PubChem CID124840709
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name(2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NC[C@@H]2CN3CCC[C@H]3CO2)[C@@H]1c1ccccc1
InChIInChI=1S/C19H27N3O2/c1-14-11-22(18(14)15-6-3-2-4-7-15)19(23)20-10-17-12-21-9-5-8-16(21)13-24-17/h2-4,6-7,14,16-18H,5,8-13H2,1H3,(H,20,23)/t14-,16+,17-,18+/m1/s1
InChIKeyKOVAIKOZRDEWSP-SPUZQDLCSA-N
XLogP2.25
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[[(1S,2S)-2-phenylcyclopropyl]methyl]urea
CID 97081613
(2R,3S)-N-(cyclopropylmethyl)-3-methyl-2-phenylazetidine-1-carboxamide
CID 99774852
(2S)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(4-fluorophenyl)pyrrolidine-1-carboxamide
CID 124738333
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-methylbenzamide
CID 94822337
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-hydroxybenzamide
CID 78986367
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-1-methyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carboxamide
CID 97186160
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-bromobenzamide
CID 98750637
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetamide
CID 94890581
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2,3-dimethylbenzamide
CID 94820684
N-[[(3S,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]pyridine-2-carboxamide
CID 94810936
N-[[(3R,8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-2-ethoxybenzamide
CID 94822684
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-tert-butylbenzamide
CID 94890632

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide?
The IUPAC name of (2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide (CID 124840709) is (2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide.
What is the SMILES notation for (2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide?
The canonical SMILES for (2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide is C[C@@H]1CN(C(=O)NC[C@@H]2CN3CCC[C@H]3CO2)[C@@H]1c1ccccc1.
What is the InChIKey of (2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide?
The InChIKey is KOVAIKOZRDEWSP-SPUZQDLCSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14-11-22(18(14)15-6-3-2-4-7-15)19(23)20-10-17-12-21-9-5-8-16(21)13-24-17/h2-4,6-7,14,16-18H,5,8-13H2,1H3,(H,20,23)/t14-,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide?
(2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-methyl-2-phenylazetidine-1-carboxamide is sourced from PubChem (CID 124840709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).