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

C22H27N3O5 — CID 71695619

IUPACethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2
InChIInChI=1S/C22H27N3O5/c1-3-17(15-8-6-5-7-9-15)24-21(27)16-12-18(25-10-11-29-14-19(16)25)22(28)23-13-20(26)30-4-2/h5-9,12,17H,3-4,10-11,13-14H2,1-2H3,(H,23,28)(H,24,27)/t17-/m1/s1
InChIKeyGTSTWVBFSMJCJH-QGZVFWFLSA-N
MW413.47 g/mol
LogP2.19
Rot. Bonds8

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

ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate (PubChem CID 71695619) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
PubChem CID71695619
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Nameethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2
InChIInChI=1S/C22H27N3O5/c1-3-17(15-8-6-5-7-9-15)24-21(27)16-12-18(25-10-11-29-14-19(16)25)22(28)23-13-20(26)30-4-2/h5-9,12,17H,3-4,10-11,13-14H2,1-2H3,(H,23,28)(H,24,27)/t17-/m1/s1
InChIKeyGTSTWVBFSMJCJH-QGZVFWFLSA-N
XLogP2.19
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate?
The IUPAC name of ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate (CID 71695619) is ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate?
The canonical SMILES for ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate is CCOC(=O)CNC(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2.
What is the InChIKey of ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate?
The InChIKey is GTSTWVBFSMJCJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-3-17(15-8-6-5-7-9-15)24-21(27)16-12-18(25-10-11-29-14-19(16)25)22(28)23-13-20(26)30-4-2/h5-9,12,17H,3-4,10-11,13-14H2,1-2H3,(H,23,28)(H,24,27)/t17-/m1/s1.
What are the key properties of ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate?
ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate has a molecular weight of 413.47 g/mol, XLogP of 2.19, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate is sourced from PubChem (CID 71695619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).