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

C23H29N3O5 — CID 71695618

IUPACethyl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2
InChIInChI=1S/C23H29N3O5/c1-4-18(16-9-7-6-8-10-16)24-22(28)17-13-19(26-11-12-30-15-20(17)26)23(29)25(3)14-21(27)31-5-2/h6-10,13,18H,4-5,11-12,14-15H2,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyZCPQFAGJSGWHPT-GOSISDBHSA-N
MW427.50 g/mol
LogP2.53
Rot. Bonds8

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

ethyl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate (PubChem CID 71695618) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 2-[methyl-[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-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
PubChem CID71695618
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Nameethyl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
SMILESCCOC(=O)CN(C)C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2
InChIInChI=1S/C23H29N3O5/c1-4-18(16-9-7-6-8-10-16)24-22(28)17-13-19(26-11-12-30-15-20(17)26)23(29)25(3)14-21(27)31-5-2/h6-10,13,18H,4-5,11-12,14-15H2,1-3H3,(H,24,28)/t18-/m1/s1
InChIKeyZCPQFAGJSGWHPT-GOSISDBHSA-N
XLogP2.53
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[methyl-[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-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate (CID 71695618) is ethyl 2-[methyl-[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-[methyl-[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-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate is CCOC(=O)CN(C)C(=O)c1cc(C(=O)N[C@H](CC)c2ccccc2)c2n1CCOC2.
What is the InChIKey of ethyl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate?
The InChIKey is ZCPQFAGJSGWHPT-GOSISDBHSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-4-18(16-9-7-6-8-10-16)24-22(28)17-13-19(26-11-12-30-15-20(17)26)23(29)25(3)14-21(27)31-5-2/h6-10,13,18H,4-5,11-12,14-15H2,1-3H3,(H,24,28)/t18-/m1/s1.
What are the key properties of ethyl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate?
ethyl 2-[methyl-[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 427.50 g/mol, XLogP of 2.53, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[methyl-[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 71695618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).