benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate

C30H31N3O5 — CID 4097501

IUPACbenzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H31N3O5/c34-19-26(31-28(35)27-24-13-6-4-11-22(24)23-12-5-7-14-25(23)27)29(36)32-15-8-16-33(18-17-32)30(37)38-20-21-9-2-1-3-10-21/h1-7,9-14,26-27,34H,8,15-20H2,(H,31,35)
InChIKeyIRCCQHJGUCIAQJ-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.15
Rot. Bonds6

About benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate

benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate (PubChem CID 4097501) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
PubChem CID4097501
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC Namebenzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
SMILESO=C(NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H31N3O5/c34-19-26(31-28(35)27-24-13-6-4-11-22(24)23-12-5-7-14-25(23)27)29(36)32-15-8-16-33(18-17-32)30(37)38-20-21-9-2-1-3-10-21/h1-7,9-14,26-27,34H,8,15-20H2,(H,31,35)
InChIKeyIRCCQHJGUCIAQJ-UHFFFAOYSA-N
XLogP3.15
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 4-[(2S)-2-[(2,2-diphenylacetyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6723186
benzyl 4-[(2S)-3-hydroxy-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6724406
benzyl 4-[2-[(3-benzoylbenzoyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 4605541
benzyl 4-[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 3336506
benzyl 4-[3-hydroxy-2-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoylamino]propanoyl]-1,4-diazepane-1-carboxylate
CID 4290467
benzyl 4-[(2S)-2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate
CID 6724069
benzyl 4-[(2S)-3-hydroxy-2-[(2-hydroxy-5-pyrrol-1-ylbenzoyl)amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723300
benzyl 4-[(2S)-3-hydroxy-2-(4-pyren-1-ylbutanoylamino)propanoyl]-1,4-diazepane-1-carboxylate
CID 6723000
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-(cyclopentylcarbamoyl)-1,4-diazepane-1-carboxylate
CID 110811707
benzyl 4-[(2S)-3-hydroxy-2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoyl]-1,4-diazepane-1-carboxylate
CID 6723225
1-O-(9H-fluoren-9-ylmethyl) 4-O-[(4-phenylmethoxyphenyl)methyl] piperazine-1,4-dicarboxylate
CID 69140720

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate (CID 4097501) is benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate is O=C(NC(CO)C(=O)N1CCCN(C(=O)OCc2ccccc2)CC1)C1c2ccccc2-c2ccccc21.
What is the InChIKey of benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
The InChIKey is IRCCQHJGUCIAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c34-19-26(31-28(35)27-24-13-6-4-11-22(24)23-12-5-7-14-25(23)27)29(36)32-15-8-16-33(18-17-32)30(37)38-20-21-9-2-1-3-10-21/h1-7,9-14,26-27,34H,8,15-20H2,(H,31,35).
What are the key properties of benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate?
benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate has a molecular weight of 513.59 g/mol, XLogP of 3.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-(9H-fluorene-9-carbonylamino)-3-hydroxypropanoyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 4097501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).