2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid

C14H23N3O4 — CID 79082565

IUPAC2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)NCC2CN3CCCC3CO2)C1
InChIInChI=1S/C14H23N3O4/c18-13(19)4-10-6-17(7-10)14(20)15-5-12-8-16-3-1-2-11(16)9-21-12/h10-12H,1-9H2,(H,15,20)(H,18,19)
InChIKeyIPNGGALYGAZKFJ-UHFFFAOYSA-N
MW297.36 g/mol
LogP-0.03
Rot. Bonds4

About 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid

2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid (PubChem CID 79082565) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
PubChem CID79082565
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1CN(C(=O)NCC2CN3CCCC3CO2)C1
InChIInChI=1S/C14H23N3O4/c18-13(19)4-10-6-17(7-10)14(20)15-5-12-8-16-3-1-2-11(16)9-21-12/h10-12H,1-9H2,(H,15,20)(H,18,19)
InChIKeyIPNGGALYGAZKFJ-UHFFFAOYSA-N
XLogP-0.03
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid with MolForge

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Related Compounds

N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)morpholine-4-carboxamide
CID 115608175
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81155836
2-[1-(cyclobutylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64616008
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
CID 115693118
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-aminocyclopentane-1-carboxamide
CID 79082865
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-(methylamino)propanamide
CID 79083336
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(propan-2-ylamino)acetamide
CID 79082168
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
(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
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)-N-propan-2-ylacetamide
CID 79083440
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-aminobutanamide
CID 79082754
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N',3-dimethylpiperidine-1-carboximidamide
CID 111144920

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid (CID 79082565) is 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid is O=C(O)CC1CN(C(=O)NCC2CN3CCCC3CO2)C1.
What is the InChIKey of 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid?
The InChIKey is IPNGGALYGAZKFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c18-13(19)4-10-6-17(7-10)14(20)15-5-12-8-16-3-1-2-11(16)9-21-12/h10-12H,1-9H2,(H,15,20)(H,18,19).
What are the key properties of 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid?
2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid has a molecular weight of 297.36 g/mol, XLogP of -0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 79082565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).