methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate

About methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate

methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate (PubChem CID 145026537) has the molecular formula C24H30F2N4O8 and a molecular weight of 540.52 g/mol. Its IUPAC name is methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate.

Molecular Properties

Compound Name	methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate
PubChem CID	145026537
Molecular Formula	C24H30F2N4O8
Molecular Weight	540.52 g/mol
Exact Mass	540.20
IUPAC Name	methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate
SMILES	COC(=O)NC1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2CN)C1.COC=O
InChI	InChI=1S/C22H26F2N4O6.C2H4O2/c1-31-22(30)26-14-6-7-28(10-14)20(29)18-17(9-25)33-19(27-18)13-4-5-15(34-21(23)24)16(8-13)32-11-12-2-3-12;1-4-2-3/h4-5,8,12,14,21H,2-3,6-7,9-11,25H2,1H3,(H,26,30);2H,1H3
InChIKey	QNUVNUDSMBPBDG-UHFFFAOYSA-N
XLogP	2.55
TPSA	155.45 Å²
H-Bond Donors	2
H-Bond Acceptors	10
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.52
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate?

The IUPAC name of methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate (CID 145026537) is methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate.

What is the SMILES notation for methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate?

The canonical SMILES for methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate is COC(=O)NC1CCN(C(=O)c2nc(-c3ccc(OC(F)F)c(OCC4CC4)c3)oc2CN)C1.COC=O.

What is the InChIKey of methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate?

The InChIKey is QNUVNUDSMBPBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N4O6.C2H4O2/c1-31-22(30)26-14-6-7-28(10-14)20(29)18-17(9-25)33-19(27-18)13-4-5-15(34-21(23)24)16(8-13)32-11-12-2-3-12;1-4-2-3/h4-5,8,12,14,21H,2-3,6-7,9-11,25H2,1H3,(H,26,30);2H,1H3.

What are the key properties of methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate?

methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate has a molecular weight of 540.52 g/mol, XLogP of 2.55, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[5-(aminomethyl)-2-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-1,3-oxazole-4-carbonyl]pyrrolidin-3-yl]carbamate;methyl formate is sourced from PubChem (CID 145026537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).