1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea

C13H25N3O2 — CID 115693118

IUPAC1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCC1CN2CCCC2CO1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)15-12(17)14-7-11-8-16-6-4-5-10(16)9-18-11/h10-11H,4-9H2,1-3H3,(H2,14,15,17)
InChIKeyNURMQKCZUYKRNA-UHFFFAOYSA-N
MW255.36 g/mol
LogP0.95
Rot. Bonds2

About 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea (PubChem CID 115693118) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea.

Molecular Properties

Compound Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
PubChem CID115693118
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Name1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea
SMILESCC(C)(C)NC(=O)NCC1CN2CCCC2CO1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)15-12(17)14-7-11-8-16-6-4-5-10(16)9-18-11/h10-11H,4-9H2,1-3H3,(H2,14,15,17)
InChIKeyNURMQKCZUYKRNA-UHFFFAOYSA-N
XLogP0.95
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butyl-2-methylguanidine;hydroiodide
CID 110965649
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-(tert-butylamino)acetamide
CID 78917023
2-[[N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-N'-methylcarbamimidoyl]amino]-N-tert-butylacetamide
CID 111383938
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
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
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81155836
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)morpholine-4-carboxamide
CID 115608175
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-amino-2-methylbutanamide
CID 80545100
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-2-carbamothioyl-2-ethylbutanamide
CID 79082315
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

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea?
The IUPAC name of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea (CID 115693118) is 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea.
What is the SMILES notation for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea?
The canonical SMILES for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea is CC(C)(C)NC(=O)NCC1CN2CCCC2CO1.
What is the InChIKey of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea?
The InChIKey is NURMQKCZUYKRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-13(2,3)15-12(17)14-7-11-8-16-6-4-5-10(16)9-18-11/h10-11H,4-9H2,1-3H3,(H2,14,15,17).
What are the key properties of 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea?
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea has a molecular weight of 255.36 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-3-tert-butylurea is sourced from PubChem (CID 115693118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).