(4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide

C20H29N3O2 — CID 125141016

IUPAC(4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
SMILESC[C@@H](NC(=O)N1CCO[C@H]2CCC[C@H]21)c1cccc(N2CCCC2)c1
InChIInChI=1S/C20H29N3O2/c1-15(16-6-4-7-17(14-16)22-10-2-3-11-22)21-20(24)23-12-13-25-19-9-5-8-18(19)23/h4,6-7,14-15,18-19H,2-3,5,8-13H2,1H3,(H,21,24)/t15-,18-,19+/m1/s1
InChIKeyOPUCUDWKFBFBEO-LZQZEXGQSA-N
MW343.47 g/mol
LogP3.31
Rot. Bonds3

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

(4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide (PubChem CID 125141016) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is (4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide.

Molecular Properties

Compound Name(4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
PubChem CID125141016
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC Name(4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
SMILESC[C@@H](NC(=O)N1CCO[C@H]2CCC[C@H]21)c1cccc(N2CCCC2)c1
InChIInChI=1S/C20H29N3O2/c1-15(16-6-4-7-17(14-16)22-10-2-3-11-22)21-20(24)23-12-13-25-19-9-5-8-18(19)23/h4,6-7,14-15,18-19H,2-3,5,8-13H2,1H3,(H,21,24)/t15-,18-,19+/m1/s1
InChIKeyOPUCUDWKFBFBEO-LZQZEXGQSA-N
XLogP3.31
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The IUPAC name of (4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide (CID 125141016) is (4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide.
What is the SMILES notation for (4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The canonical SMILES for (4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide is C[C@@H](NC(=O)N1CCO[C@H]2CCC[C@H]21)c1cccc(N2CCCC2)c1.
What is the InChIKey of (4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
The InChIKey is OPUCUDWKFBFBEO-LZQZEXGQSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-15(16-6-4-7-17(14-16)22-10-2-3-11-22)21-20(24)23-12-13-25-19-9-5-8-18(19)23/h4,6-7,14-15,18-19H,2-3,5,8-13H2,1H3,(H,21,24)/t15-,18-,19+/m1/s1.
What are the key properties of (4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide?
(4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide has a molecular weight of 343.47 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-N-[(1R)-1-(3-pyrrolidin-1-ylphenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide is sourced from PubChem (CID 125141016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).