molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate

C20H32N2O6 — CID 143915571

IUPACmolecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCC1CO1)c1cccc(C(C)(C)NC(=O)OCC2CO2)c1.[H][H].[H][H]
InChIInChI=1S/C20H28N2O6.2H2/c1-19(2,21-17(23)27-11-15-9-25-15)13-6-5-7-14(8-13)20(3,4)22-18(24)28-12-16-10-26-16;;/h5-8,15-16H,9-12H2,1-4H3,(H,21,23)(H,22,24);2*1H
InChIKeyQBGQKJIDGMKWIY-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.90
Rot. Bonds8

About molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate

molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate (PubChem CID 143915571) has the molecular formula C20H32N2O6 and a molecular weight of 396.48 g/mol. Its IUPAC name is molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate.

Molecular Properties

Compound Namemolecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate
PubChem CID143915571
Molecular FormulaC20H32N2O6
Molecular Weight396.48 g/mol
Exact Mass396.23
IUPAC Namemolecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate
SMILESCC(C)(NC(=O)OCC1CO1)c1cccc(C(C)(C)NC(=O)OCC2CO2)c1.[H][H].[H][H]
InChIInChI=1S/C20H28N2O6.2H2/c1-19(2,21-17(23)27-11-15-9-25-15)13-6-5-7-14(8-13)20(3,4)22-18(24)28-12-16-10-26-16;;/h5-8,15-16H,9-12H2,1-4H3,(H,21,23)(H,22,24);2*1H
InChIKeyQBGQKJIDGMKWIY-UHFFFAOYSA-N
XLogP2.90
TPSA101.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate?
The IUPAC name of molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate (CID 143915571) is molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate.
What is the SMILES notation for molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate?
The canonical SMILES for molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate is CC(C)(NC(=O)OCC1CO1)c1cccc(C(C)(C)NC(=O)OCC2CO2)c1.[H][H].[H][H].
What is the InChIKey of molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate?
The InChIKey is QBGQKJIDGMKWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O6.2H2/c1-19(2,21-17(23)27-11-15-9-25-15)13-6-5-7-14(8-13)20(3,4)22-18(24)28-12-16-10-26-16;;/h5-8,15-16H,9-12H2,1-4H3,(H,21,23)(H,22,24);2*1H.
What are the key properties of molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate?
molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate has a molecular weight of 396.48 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;oxiran-2-ylmethyl N-[2-[3-[2-(oxiran-2-ylmethoxycarbonylamino)propan-2-yl]phenyl]propan-2-yl]carbamate is sourced from PubChem (CID 143915571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).