[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate

C21H21F2NO4 — CID 9202083

IUPAC[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)N[C@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F2NO4/c22-21(23)28-17-11-9-15(10-12-17)19(14-5-2-1-3-6-14)24-18(25)13-27-20(26)16-7-4-8-16/h1-3,5-6,9-12,16,19,21H,4,7-8,13H2,(H,24,25)/t19-/m1/s1
InChIKeyMTBUYGHRHSTSAA-LJQANCHMSA-N
MW389.40 g/mol
LogP3.84
Rot. Bonds8

About [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate

[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 9202083) has the molecular formula C21H21F2NO4 and a molecular weight of 389.40 g/mol. Its IUPAC name is [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate
PubChem CID9202083
Molecular FormulaC21H21F2NO4
Molecular Weight389.40 g/mol
Exact Mass389.14
IUPAC Name[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate
SMILESO=C(COC(=O)C1CCC1)N[C@H](c1ccccc1)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H21F2NO4/c22-21(23)28-17-11-9-15(10-12-17)19(14-5-2-1-3-6-14)24-18(25)13-27-20(26)16-7-4-8-16/h1-3,5-6,9-12,16,19,21H,4,7-8,13H2,(H,24,25)/t19-/m1/s1
InChIKeyMTBUYGHRHSTSAA-LJQANCHMSA-N
XLogP3.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] propanoate
CID 9015107
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] 2-methoxyacetate
CID 9230220
2-cyclopentylsulfanyl-N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]acetamide
CID 9342283
1-[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]piperidine-4-carboxamide
CID 8557491
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylphenoxy)acetamide
CID 9012238
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-ium-1-yl)acetamide
CID 8558326
N-[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]-2-(4-methylpiperidin-1-yl)acetamide
CID 8558327
[2-[[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl]-methyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8914596
[2-(benzhydrylamino)-2-oxoethyl] 1-[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]piperidine-4-carboxylate
CID 6069005
1-cyclopropyl-3-[(S)-[4-(difluoromethoxy)phenyl]-phenylmethyl]thiourea
CID 9282980
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] cyclopropanecarboxylate
CID 2356812
N-[[4-(difluoromethoxy)phenyl]-phenylmethyl]-3-[(2-phenylacetyl)amino]propanamide
CID 24597044

Frequently Asked Questions

What is the IUPAC name of [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate (CID 9202083) is [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate is O=C(COC(=O)C1CCC1)N[C@H](c1ccccc1)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is MTBUYGHRHSTSAA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H21F2NO4/c22-21(23)28-17-11-9-15(10-12-17)19(14-5-2-1-3-6-14)24-18(25)13-27-20(26)16-7-4-8-16/h1-3,5-6,9-12,16,19,21H,4,7-8,13H2,(H,24,25)/t19-/m1/s1.
What are the key properties of [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate?
[2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 389.40 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(R)-[4-(difluoromethoxy)phenyl]-phenylmethyl]amino]-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 9202083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).