ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate

C21H29F2NO6 — CID 10836328

IUPACditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
SMILESCC(C)(C)OC(=O)C(CC(F)(F)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29F2NO6/c1-19(2,3)29-16(25)15(12-21(22,23)17(26)30-20(4,5)6)24-18(27)28-13-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,24,27)
InChIKeyMJDUQRFDBLMGOP-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.99
Rot. Bonds7

About ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate

ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate (PubChem CID 10836328) has the molecular formula C21H29F2NO6 and a molecular weight of 429.46 g/mol. Its IUPAC name is ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate.

Molecular Properties

Compound Nameditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
PubChem CID10836328
Molecular FormulaC21H29F2NO6
Molecular Weight429.46 g/mol
Exact Mass429.20
IUPAC Nameditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate
SMILESCC(C)(C)OC(=O)C(CC(F)(F)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H29F2NO6/c1-19(2,3)29-16(25)15(12-21(22,23)17(26)30-20(4,5)6)24-18(27)28-13-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,24,27)
InChIKeyMJDUQRFDBLMGOP-UHFFFAOYSA-N
XLogP3.99
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate?
The IUPAC name of ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate (CID 10836328) is ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate.
What is the SMILES notation for ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate?
The canonical SMILES for ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate is CC(C)(C)OC(=O)C(CC(F)(F)C(=O)OC(C)(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate?
The InChIKey is MJDUQRFDBLMGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2NO6/c1-19(2,3)29-16(25)15(12-21(22,23)17(26)30-20(4,5)6)24-18(27)28-13-14-10-8-7-9-11-14/h7-11,15H,12-13H2,1-6H3,(H,24,27).
What are the key properties of ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate?
ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate has a molecular weight of 429.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,2-difluoro-4-(phenylmethoxycarbonylamino)pentanedioate is sourced from PubChem (CID 10836328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).