ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate

C25H30FN3O5 — CID 71695623

IUPACethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2
InChIInChI=1S/C25H30FN3O5/c1-3-34-23(30)13-19-5-4-10-28(19)25(32)20-14-21(29-11-12-33-15-22(20)29)24(31)27-16(2)17-6-8-18(26)9-7-17/h6-9,14,16,19H,3-5,10-13,15H2,1-2H3,(H,27,31)/t16-,19-/m1/s1
InChIKeyZVPDFDSFJWPWDP-VQIMIIECSA-N
MW471.53 g/mol
LogP3.21
Rot. Bonds7

About ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate

ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate (PubChem CID 71695623) has the molecular formula C25H30FN3O5 and a molecular weight of 471.53 g/mol. Its IUPAC name is ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate
PubChem CID71695623
Molecular FormulaC25H30FN3O5
Molecular Weight471.53 g/mol
Exact Mass471.22
IUPAC Nameethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate
SMILESCCOC(=O)C[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2
InChIInChI=1S/C25H30FN3O5/c1-3-34-23(30)13-19-5-4-10-28(19)25(32)20-14-21(29-11-12-33-15-22(20)29)24(31)27-16(2)17-6-8-18(26)9-7-17/h6-9,14,16,19H,3-5,10-13,15H2,1-2H3,(H,27,31)/t16-,19-/m1/s1
InChIKeyZVPDFDSFJWPWDP-VQIMIIECSA-N
XLogP3.21
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.53
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate?
The IUPAC name of ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate (CID 71695623) is ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate?
The canonical SMILES for ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate is CCOC(=O)C[C@H]1CCCN1C(=O)c1cc(C(=O)N[C@H](C)c2ccc(F)cc2)n2c1COCC2.
What is the InChIKey of ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate?
The InChIKey is ZVPDFDSFJWPWDP-VQIMIIECSA-N. The full InChI is InChI=1S/C25H30FN3O5/c1-3-34-23(30)13-19-5-4-10-28(19)25(32)20-14-21(29-11-12-33-15-22(20)29)24(31)27-16(2)17-6-8-18(26)9-7-17/h6-9,14,16,19H,3-5,10-13,15H2,1-2H3,(H,27,31)/t16-,19-/m1/s1.
What are the key properties of ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate?
ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate has a molecular weight of 471.53 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2R)-1-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-8-carbonyl]pyrrolidin-2-yl]acetate is sourced from PubChem (CID 71695623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).