(4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

C17H30N2O2 — CID 97380632

IUPAC(4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC1CCN(CCO[C@@H]2CC[C@H]3[C@H]2OCCN3CC2CC2)C1
InChIInChI=1S/C17H30N2O2/c1-2-8-18(7-1)9-11-20-16-6-5-15-17(16)21-12-10-19(15)13-14-3-4-14/h14-17H,1-13H2/t15-,16+,17+/m0/s1
InChIKeyHDVURFDKLVDLCZ-GVDBMIGSSA-N
MW294.44 g/mol
LogP1.74
Rot. Bonds6

About (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine

(4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (PubChem CID 97380632) has the molecular formula C17H30N2O2 and a molecular weight of 294.44 g/mol. Its IUPAC name is (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.

Molecular Properties

Compound Name(4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
PubChem CID97380632
Molecular FormulaC17H30N2O2
Molecular Weight294.44 g/mol
Exact Mass294.23
IUPAC Name(4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
SMILESC1CCN(CCO[C@@H]2CC[C@H]3[C@H]2OCCN3CC2CC2)C1
InChIInChI=1S/C17H30N2O2/c1-2-8-18(7-1)9-11-20-16-6-5-15-17(16)21-12-10-19(15)13-14-3-4-14/h14-17H,1-13H2/t15-,16+,17+/m0/s1
InChIKeyHDVURFDKLVDLCZ-GVDBMIGSSA-N
XLogP1.74
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine with MolForge

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Related Compounds

(4aS,7S,7aR)-7-(cyclopropylmethoxy)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97365907
(4aS,7R,7aR)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380619
(4aR,7S,7aS)-7-(2-pyrrolidin-1-ylethoxy)-4-(1,3-thiazol-2-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124809573
2-[[(4aS,7R,7aR)-4-(cyclopropylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-1-pyrrolidin-1-ylethanone
CID 97365499
(4aS,7R,7aR)-4-(cyclopropylmethyl)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97380477
(4aS,7R,7aR)-4-[(1-methylpyrazol-4-yl)methyl]-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;bis(2,2,2-trifluoroacetic acid)
CID 155836829
(4aS,7R,7aR)-4-ethylsulfonyl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 155833617
(4aS,7R,7aR)-7-(cyclopentylmethoxy)-4-(oxan-4-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127022412
2-[[(4aS,7R,7aR)-4-(2-piperidin-1-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-7-yl]oxy]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155845056
(4aS,7R,7aR)-4-pyrimidin-2-yl-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine;2,2,2-trifluoroacetic acid
CID 127021545
(4aS,7S,7aR)-4-(2-piperidin-1-ylethyl)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 97366087
(4aR,7S,7aS)-4-(cyclopropylmethyl)-7-(prop-2-enoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 124869709

Frequently Asked Questions

What is the IUPAC name of (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The IUPAC name of (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine (CID 97380632) is (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine.
What is the SMILES notation for (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The canonical SMILES for (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is C1CCN(CCO[C@@H]2CC[C@H]3[C@H]2OCCN3CC2CC2)C1.
What is the InChIKey of (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
The InChIKey is HDVURFDKLVDLCZ-GVDBMIGSSA-N. The full InChI is InChI=1S/C17H30N2O2/c1-2-8-18(7-1)9-11-20-16-6-5-15-17(16)21-12-10-19(15)13-14-3-4-14/h14-17H,1-13H2/t15-,16+,17+/m0/s1.
What are the key properties of (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine?
(4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine has a molecular weight of 294.44 g/mol, XLogP of 1.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7R,7aR)-4-(cyclopropylmethyl)-7-(2-pyrrolidin-1-ylethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine is sourced from PubChem (CID 97380632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).