1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea

C14H27N3O2 — CID 155918402

IUPAC1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1C[C@H]2CO[C@@H](C(C)C)CN2C1
InChIInChI=1S/C14H27N3O2/c1-9(2)13-7-17-6-11(5-12(17)8-19-13)16-14(18)15-10(3)4/h9-13H,5-8H2,1-4H3,(H2,15,16,18)/t11-,12+,13-/m1/s1
InChIKeyJUJCUYZLKXRWDC-FRRDWIJNSA-N
MW269.39 g/mol
LogP1.19
Rot. Bonds3

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

1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea (PubChem CID 155918402) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is 1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea
PubChem CID155918402
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Name1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N[C@@H]1C[C@H]2CO[C@@H](C(C)C)CN2C1
InChIInChI=1S/C14H27N3O2/c1-9(2)13-7-17-6-11(5-12(17)8-19-13)16-14(18)15-10(3)4/h9-13H,5-8H2,1-4H3,(H2,15,16,18)/t11-,12+,13-/m1/s1
InChIKeyJUJCUYZLKXRWDC-FRRDWIJNSA-N
XLogP1.19
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea (CID 155918402) is 1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea is CC(C)NC(=O)N[C@@H]1C[C@H]2CO[C@@H](C(C)C)CN2C1.
What is the InChIKey of 1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea?
The InChIKey is JUJCUYZLKXRWDC-FRRDWIJNSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-9(2)13-7-17-6-11(5-12(17)8-19-13)16-14(18)15-10(3)4/h9-13H,5-8H2,1-4H3,(H2,15,16,18)/t11-,12+,13-/m1/s1.
What are the key properties of 1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea?
1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea has a molecular weight of 269.39 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7R,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-propan-2-ylurea is sourced from PubChem (CID 155918402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).