ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate

C25H31N3O5 — CID 71695620

IUPACethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2
InChIInChI=1S/C25H31N3O5/c1-3-19(17-9-6-5-7-10-17)26-23(29)18-15-21(27-13-14-32-16-22(18)27)24(30)28-12-8-11-20(28)25(31)33-4-2/h5-7,9-10,15,19-20H,3-4,8,11-14,16H2,1-2H3,(H,26,29)/t19-,20-/m1/s1
InChIKeyZAKGQRRRMPCMMO-WOJBJXKFSA-N
MW453.54 g/mol
LogP3.07
Rot. Bonds7

About ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate

ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 71695620) has the molecular formula C25H31N3O5 and a molecular weight of 453.54 g/mol. Its IUPAC name is ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate
PubChem CID71695620
Molecular FormulaC25H31N3O5
Molecular Weight453.54 g/mol
Exact Mass453.23
IUPAC Nameethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2
InChIInChI=1S/C25H31N3O5/c1-3-19(17-9-6-5-7-10-17)26-23(29)18-15-21(27-13-14-32-16-22(18)27)24(30)28-12-8-11-20(28)25(31)33-4-2/h5-7,9-10,15,19-20H,3-4,8,11-14,16H2,1-2H3,(H,26,29)/t19-,20-/m1/s1
InChIKeyZAKGQRRRMPCMMO-WOJBJXKFSA-N
XLogP3.07
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate (CID 71695620) is ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2.
What is the InChIKey of ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is ZAKGQRRRMPCMMO-WOJBJXKFSA-N. The full InChI is InChI=1S/C25H31N3O5/c1-3-19(17-9-6-5-7-10-17)26-23(29)18-15-21(27-13-14-32-16-22(18)27)24(30)28-12-8-11-20(28)25(31)33-4-2/h5-7,9-10,15,19-20H,3-4,8,11-14,16H2,1-2H3,(H,26,29)/t19-,20-/m1/s1.
What are the key properties of ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate?
ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 453.54 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 71695620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).