3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate

About 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate

3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate (PubChem CID 68896388) has the molecular formula C31H32Cl2F2N2O6 and a molecular weight of 637.51 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate.

Molecular Properties

Compound Name	3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate
PubChem CID	68896388
Molecular Formula	C31H32Cl2F2N2O6
Molecular Weight	637.51 g/mol
Exact Mass	636.16
IUPAC Name	3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate
SMILES	CC(C)(C)OC(=O)[C@](N)(C(=O)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccccc1
InChI	InChI=1S/C31H32Cl2F2N2O6/c1-30(2,3)43-28(39)31(36,20-7-5-4-6-8-20)27(38)41-25(14-21-22(32)15-37-16-23(21)33)19-11-12-24(42-29(34)35)26(13-19)40-17-18-9-10-18/h4-8,11-13,15-16,18,25,29H,9-10,14,17,36H2,1-3H3/t25?,31-/m1/s1
InChIKey	IZBSOCDMVDWRCN-LDCRUHPQSA-N
XLogP	6.80
TPSA	109.97 Å²
H-Bond Donors	1
H-Bond Acceptors	8
Rotatable Bonds	12
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.51
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate?

The IUPAC name of 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate (CID 68896388) is 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate.

What is the SMILES notation for 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate?

The canonical SMILES for 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate is CC(C)(C)OC(=O)[C@](N)(C(=O)OC(Cc1c(Cl)cncc1Cl)c1ccc(OC(F)F)c(OCC2CC2)c1)c1ccccc1.

What is the InChIKey of 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate?

The InChIKey is IZBSOCDMVDWRCN-LDCRUHPQSA-N. The full InChI is InChI=1S/C31H32Cl2F2N2O6/c1-30(2,3)43-28(39)31(36,20-7-5-4-6-8-20)27(38)41-25(14-21-22(32)15-37-16-23(21)33)19-11-12-24(42-29(34)35)26(13-19)40-17-18-9-10-18/h4-8,11-13,15-16,18,25,29H,9-10,14,17,36H2,1-3H3/t25?,31-/m1/s1.

What are the key properties of 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate?

3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate has a molecular weight of 637.51 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 1-O-[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-4-pyridinyl)ethyl] (2R)-2-amino-2-phenylpropanedioate is sourced from PubChem (CID 68896388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).