tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate

C16H30N2O5 — CID 67080790

IUPACtert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate
SMILESCOC[C@H](CCO)N1CC(C)N(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H30N2O5/c1-12-10-18(13(7-9-19)11-22-5)14(20)6-8-17(12)15(21)23-16(2,3)4/h12-13,19H,6-11H2,1-5H3/t12?,13-/m0/s1
InChIKeyORHSFACWXXCKEZ-ABLWVSNPSA-N
MW330.43 g/mol
LogP1.24
Rot. Bonds5

About tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate

tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate (PubChem CID 67080790) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate
PubChem CID67080790
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nametert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate
SMILESCOC[C@H](CCO)N1CC(C)N(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C16H30N2O5/c1-12-10-18(13(7-9-19)11-22-5)14(20)6-8-17(12)15(21)23-16(2,3)4/h12-13,19H,6-11H2,1-5H3/t12?,13-/m0/s1
InChIKeyORHSFACWXXCKEZ-ABLWVSNPSA-N
XLogP1.24
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[(2S)-1-methoxy-4-piperidin-1-ylbutan-2-yl]-2-methyl-3-oxopiperazine-1-carboxylate
CID 68536599
tert-butyl (2S,4Z)-4-(2-hydroxyethylidene)-2-methylpiperidine-1-carboxylate
CID 67459081
tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl (2S)-4-ethyl-2-methyl-5-oxopiperazine-1-carboxylate
CID 90740557
tert-butyl 2-(2-hydroxyethyl)-4-oxopiperidine-1-carboxylate
CID 167717714
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929
tert-butyl 4-methanidyl-2-methylpiperazine-1-carboxylate
CID 59347490
tert-butyl (5S,9S)-9-methyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 176830182
tert-butyl (2S)-3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 96602470
tert-butyl 3-oxo-2-propan-2-ylpyrrolidine-1-carboxylate
CID 130003184
tert-butyl 4-(2-hydroxyethyl)-2-methylpiperidine-1-carboxylate;tert-butyl 4-(2-methoxyethyl)-2-methylpiperidine-1-carboxylate;iodomethane;methane
CID 158098307
tert-butyl (2R,5S)-5-(hydroxymethyl)-2-methylpiperidine-1-carboxylate
CID 59277644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate (CID 67080790) is tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate is COC[C@H](CCO)N1CC(C)N(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate?
The InChIKey is ORHSFACWXXCKEZ-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H30N2O5/c1-12-10-18(13(7-9-19)11-22-5)14(20)6-8-17(12)15(21)23-16(2,3)4/h12-13,19H,6-11H2,1-5H3/t12?,13-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate?
tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate has a molecular weight of 330.43 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-4-hydroxy-1-methoxybutan-2-yl]-2-methyl-5-oxo-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 67080790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).