tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate

C23H34N2O4 — CID 164590149

IUPACtert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)CCN1CC[C@H](C=O)N(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C23H34N2O4/c1-17(2)11-13-24-14-12-19(16-26)25(22(28)29-23(3,4)5)20(21(24)27)15-18-9-7-6-8-10-18/h6-10,16-17,19-20H,11-15H2,1-5H3/t19-,20+/m1/s1
InChIKeyVMJVDYCARJZLCZ-UXHICEINSA-N
MW402.54 g/mol
LogP3.68
Rot. Bonds6

About tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate

tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate (PubChem CID 164590149) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate
PubChem CID164590149
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate
SMILESCC(C)CCN1CC[C@H](C=O)N(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C1=O
InChIInChI=1S/C23H34N2O4/c1-17(2)11-13-24-14-12-19(16-26)25(22(28)29-23(3,4)5)20(21(24)27)15-18-9-7-6-8-10-18/h6-10,16-17,19-20H,11-15H2,1-5H3/t19-,20+/m1/s1
InChIKeyVMJVDYCARJZLCZ-UXHICEINSA-N
XLogP3.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,5R)-2-benzyl-5-ethyl-3-oxopyrrolidine-1-carboxylate
CID 59614349
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
CID 15222507
tert-butyl (1R,2S,5S)-3-benzyl-2-formyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 167494917
tert-butyl (2R)-2-benzyl-5-methylpyrrolidine-1-carboxylate
CID 143159528
tert-butyl (3R,4S)-4-benzyl-3-fluoropiperidine-1-carboxylate
CID 129389302
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563
tert-butyl (3R,4S)-3-benzyl-4-[(propan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 59271981
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
tert-butyl (2S)-2-benzylpiperidine-1-carboxylate
CID 94006022
tert-butyl (2R)-2-benzylpiperidine-1-carboxylate
CID 67726841

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate (CID 164590149) is tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate is CC(C)CCN1CC[C@H](C=O)N(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2)C1=O.
What is the InChIKey of tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is VMJVDYCARJZLCZ-UXHICEINSA-N. The full InChI is InChI=1S/C23H34N2O4/c1-17(2)11-13-24-14-12-19(16-26)25(22(28)29-23(3,4)5)20(21(24)27)15-18-9-7-6-8-10-18/h6-10,16-17,19-20H,11-15H2,1-5H3/t19-,20+/m1/s1.
What are the key properties of tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate?
tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,7R)-2-benzyl-7-formyl-4-(3-methylbutyl)-3-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 164590149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).