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

C24H31N3O5 — CID 71695682

IUPACpropan-2-yl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N(C)CC(=O)OC(C)C)n2c1COCC2)c1ccccc1
InChIInChI=1S/C24H31N3O5/c1-5-19(17-9-7-6-8-10-17)25-23(29)18-13-20(27-11-12-31-15-21(18)27)24(30)26(4)14-22(28)32-16(2)3/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3,(H,25,29)/t19-/m1/s1
InChIKeyQXENVNGJYNCVCK-LJQANCHMSA-N
MW441.53 g/mol
LogP2.92
Rot. Bonds8

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

propan-2-yl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate (PubChem CID 71695682) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is propan-2-yl 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 Namepropan-2-yl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
PubChem CID71695682
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Namepropan-2-yl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate
SMILESCC[C@@H](NC(=O)c1cc(C(=O)N(C)CC(=O)OC(C)C)n2c1COCC2)c1ccccc1
InChIInChI=1S/C24H31N3O5/c1-5-19(17-9-7-6-8-10-17)25-23(29)18-13-20(27-11-12-31-15-21(18)27)24(30)26(4)14-22(28)32-16(2)3/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3,(H,25,29)/t19-/m1/s1
InChIKeyQXENVNGJYNCVCK-LJQANCHMSA-N
XLogP2.92
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate (CID 71695682) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate is CC[C@@H](NC(=O)c1cc(C(=O)N(C)CC(=O)OC(C)C)n2c1COCC2)c1ccccc1.
What is the InChIKey of propan-2-yl 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 QXENVNGJYNCVCK-LJQANCHMSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-5-19(17-9-7-6-8-10-17)25-23(29)18-13-20(27-11-12-31-15-21(18)27)24(30)26(4)14-22(28)32-16(2)3/h6-10,13,16,19H,5,11-12,14-15H2,1-4H3,(H,25,29)/t19-/m1/s1.
What are the key properties of propan-2-yl 2-[methyl-[8-[[(1R)-1-phenylpropyl]carbamoyl]-3,4-dihydro-1H-pyrrolo[2,1-c][1,4]oxazine-6-carbonyl]amino]acetate?
propan-2-yl 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 441.53 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 71695682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).