(3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C15H25NO2 — CID 97379132

IUPAC(3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESC=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2CC2CC2)O1
InChIInChI=1S/C15H25NO2/c1-2-9-17-11-13-5-6-14-15(18-13)7-8-16(14)10-12-3-4-12/h2,12-15H,1,3-11H2/t13-,14-,15-/m1/s1
InChIKeyMVQHZFSIZNDRLL-RBSFLKMASA-N
MW251.37 g/mol
LogP2.22
Rot. Bonds6

About (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 97379132) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID97379132
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name(3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESC=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2CC2CC2)O1
InChIInChI=1S/C15H25NO2/c1-2-9-17-11-13-5-6-14-15(18-13)7-8-16(14)10-12-3-4-12/h2,12-15H,1,3-11H2/t13-,14-,15-/m1/s1
InChIKeyMVQHZFSIZNDRLL-RBSFLKMASA-N
XLogP2.22
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Related Compounds

(3aR,5R,7aR)-5-(oxan-4-ylmethoxymethyl)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 97379169
2-[[(3aR,5R,7aR)-1-(cyclopropylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 97379145
(3aS,5S,7aS)-1-(furan-2-ylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869343
(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-(thiophen-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869425
(3aS,5S,7aS)-1-[(5-methylfuran-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124817214
2-[[(3aR,5R,7aR)-1-(oxan-4-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-5-yl]methoxy]-N,N-dimethylacetamide
CID 97379146
[(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
CID 131684499
(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124869709
(3aR,5R,7aR)-5-(prop-2-enoxymethyl)-1-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155845403
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840132
(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-1-thiophen-2-ylsulfonyl-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
CID 124869175
1-[(3aR,5S,7aR)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-thiophen-3-ylethanone
CID 124869061

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 97379132) is (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is C=CCOC[C@H]1CC[C@@H]2[C@@H](CCN2CC2CC2)O1.
What is the InChIKey of (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is MVQHZFSIZNDRLL-RBSFLKMASA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-9-17-11-13-5-6-14-15(18-13)7-8-16(14)10-12-3-4-12/h2,12-15H,1,3-11H2/t13-,14-,15-/m1/s1.
What are the key properties of (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 251.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aR)-1-(cyclopropylmethyl)-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 97379132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).