[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

C22H28N2O4 — CID 27315400

IUPAC[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC1CCCCCC1
InChIInChI=1S/C22H28N2O4/c1-16(21(25)24-17-9-4-2-3-5-10-17)28-22(26)19-12-6-7-13-20(19)23-15-18-11-8-14-27-18/h6-8,11-14,16-17,23H,2-5,9-10,15H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyWKYWSQCYVVYKGE-MRXNPFEDSA-N
MW384.48 g/mol
LogP4.28
Rot. Bonds7

About [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate

[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (PubChem CID 27315400) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.

Molecular Properties

Compound Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
PubChem CID27315400
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
SMILESC[C@@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC1CCCCCC1
InChIInChI=1S/C22H28N2O4/c1-16(21(25)24-17-9-4-2-3-5-10-17)28-22(26)19-12-6-7-13-20(19)23-15-18-11-8-14-27-18/h6-8,11-14,16-17,23H,2-5,9-10,15H2,1H3,(H,24,25)/t16-/m1/s1
InChIKeyWKYWSQCYVVYKGE-MRXNPFEDSA-N
XLogP4.28
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 24530175
[2-(cyclohexylamino)-2-oxoethyl] 2-(furan-2-ylmethylamino)benzoate
CID 2613807
[1-(cyclohexylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 24530551
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7149969
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 2635169
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 2563870
[1-oxo-1-(thiophen-2-ylmethylamino)propan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 18091294
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] furan-2-carboxylate
CID 1469985
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate
CID 7150002
[(2R)-1-(cyclohexylamino)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 40730891
methyl 2-(furan-2-ylmethylamino)benzoate
CID 43087160
[(2R)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7373033

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The IUPAC name of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate (CID 27315400) is [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate.
What is the SMILES notation for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The canonical SMILES for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is C[C@@H](OC(=O)c1ccccc1NCc1ccco1)C(=O)NC1CCCCCC1.
What is the InChIKey of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
The InChIKey is WKYWSQCYVVYKGE-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-16(21(25)24-17-9-4-2-3-5-10-17)28-22(26)19-12-6-7-13-20(19)23-15-18-11-8-14-27-18/h6-8,11-14,16-17,23H,2-5,9-10,15H2,1H3,(H,24,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate?
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate has a molecular weight of 384.48 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 2-(furan-2-ylmethylamino)benzoate is sourced from PubChem (CID 27315400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).