(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride

C10H19ClN2O — CID 130608443

IUPAC(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESC1CN(CC2CC2)[C@@H]2CNC[C@@H]2O1.Cl
InChIInChI=1S/C10H18N2O.ClH/c1-2-8(1)7-12-3-4-13-10-6-11-5-9(10)12;/h8-11H,1-7H2;1H/t9-,10+;/m1./s1
InChIKeyQAZGBPIZFDFBHK-UXQCFNEQSA-N
MW218.73 g/mol
LogP0.49
Rot. Bonds2

About (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride

(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (PubChem CID 130608443) has the molecular formula C10H19ClN2O and a molecular weight of 218.73 g/mol. Its IUPAC name is (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.

Molecular Properties

Compound Name(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
PubChem CID130608443
Molecular FormulaC10H19ClN2O
Molecular Weight218.73 g/mol
Exact Mass218.12
IUPAC Name(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride
SMILESC1CN(CC2CC2)[C@@H]2CNC[C@@H]2O1.Cl
InChIInChI=1S/C10H18N2O.ClH/c1-2-8(1)7-12-3-4-13-10-6-11-5-9(10)12;/h8-11H,1-7H2;1H/t9-,10+;/m1./s1
InChIKeyQAZGBPIZFDFBHK-UXQCFNEQSA-N
XLogP0.49
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.73
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The IUPAC name of (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride (CID 130608443) is (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride.
What is the SMILES notation for (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The canonical SMILES for (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is C1CN(CC2CC2)[C@@H]2CNC[C@@H]2O1.Cl.
What is the InChIKey of (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
The InChIKey is QAZGBPIZFDFBHK-UXQCFNEQSA-N. The full InChI is InChI=1S/C10H18N2O.ClH/c1-2-8(1)7-12-3-4-13-10-6-11-5-9(10)12;/h8-11H,1-7H2;1H/t9-,10+;/m1./s1.
What are the key properties of (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride?
(4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride has a molecular weight of 218.73 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine;hydrochloride is sourced from PubChem (CID 130608443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).