1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea

C18H30N4O2 — CID 124865770

IUPAC1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESC[C@H](CCc1cccn1C)NC(=O)NC[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C18H30N4O2/c1-14(7-8-15-5-3-9-21(15)2)20-18(23)19-11-17-12-22-10-4-6-16(22)13-24-17/h3,5,9,14,16-17H,4,6-8,10-13H2,1-2H3,(H2,19,20,23)/t14-,16+,17-/m1/s1
InChIKeyDFUINPCTWMUEKO-HYVNUMGLSA-N
MW334.46 g/mol
LogP1.51
Rot. Bonds6

About 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea

1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea (PubChem CID 124865770) has the molecular formula C18H30N4O2 and a molecular weight of 334.46 g/mol. Its IUPAC name is 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
PubChem CID124865770
Molecular FormulaC18H30N4O2
Molecular Weight334.46 g/mol
Exact Mass334.24
IUPAC Name1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea
SMILESC[C@H](CCc1cccn1C)NC(=O)NC[C@@H]1CN2CCC[C@H]2CO1
InChIInChI=1S/C18H30N4O2/c1-14(7-8-15-5-3-9-21(15)2)20-18(23)19-11-17-12-22-10-4-6-16(22)13-24-17/h3,5,9,14,16-17H,4,6-8,10-13H2,1-2H3,(H2,19,20,23)/t14-,16+,17-/m1/s1
InChIKeyDFUINPCTWMUEKO-HYVNUMGLSA-N
XLogP1.51
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The IUPAC name of 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea (CID 124865770) is 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea is C[C@H](CCc1cccn1C)NC(=O)NC[C@@H]1CN2CCC[C@H]2CO1.
What is the InChIKey of 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
The InChIKey is DFUINPCTWMUEKO-HYVNUMGLSA-N. The full InChI is InChI=1S/C18H30N4O2/c1-14(7-8-15-5-3-9-21(15)2)20-18(23)19-11-17-12-22-10-4-6-16(22)13-24-17/h3,5,9,14,16-17H,4,6-8,10-13H2,1-2H3,(H2,19,20,23)/t14-,16+,17-/m1/s1.
What are the key properties of 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea?
1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea has a molecular weight of 334.46 g/mol, XLogP of 1.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-3-[(2R)-4-(1-methylpyrrol-2-yl)butan-2-yl]urea is sourced from PubChem (CID 124865770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).