tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate

C21H32N3O6P — CID 146359458

IUPACtert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate
SMILESCON(C)C(=O)C1CN(C(=O)OC(C)(C)C)CCC(C)(P)N1OC(=O)c1ccccc1
InChIInChI=1S/C21H32N3O6P/c1-20(2,3)29-19(27)23-13-12-21(4,31)24(16(14-23)17(25)22(5)28-6)30-18(26)15-10-8-7-9-11-15/h7-11,16H,12-14,31H2,1-6H3
InChIKeyPHCQWRWTYSJUOL-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.68
Rot. Bonds4

About tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate

tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate (PubChem CID 146359458) has the molecular formula C21H32N3O6P and a molecular weight of 453.48 g/mol. Its IUPAC name is tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate
PubChem CID146359458
Molecular FormulaC21H32N3O6P
Molecular Weight453.48 g/mol
Exact Mass453.20
IUPAC Nametert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate
SMILESCON(C)C(=O)C1CN(C(=O)OC(C)(C)C)CCC(C)(P)N1OC(=O)c1ccccc1
InChIInChI=1S/C21H32N3O6P/c1-20(2,3)29-19(27)23-13-12-21(4,31)24(16(14-23)17(25)22(5)28-6)30-18(26)15-10-8-7-9-11-15/h7-11,16H,12-14,31H2,1-6H3
InChIKeyPHCQWRWTYSJUOL-UHFFFAOYSA-N
XLogP2.68
TPSA88.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-O-benzyl 4-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate
CID 18342923
(2R)-2-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 155669456
magnesium;benzene;tert-butyl 3-benzoylpyrrolidine-1-carboxylate;tert-butyl 3-[methoxy(methyl)carbamoyl]pyrrolidine-1-carboxylate;bromide
CID 162014227
tert-butyl 4-(1-benzoyloxyazetidin-3-yl)piperazine-1-carboxylate
CID 163839766
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
3-[methoxy(methyl)carbamoyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099642
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 2-benzoyloxy-2,6-diazaspiro[3.3]heptane-6-carboxylate
CID 178145170
tert-butyl 3-(1-benzoyloxypiperidin-4-yl)oxyazetidine-1-carboxylate
CID 167218126
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
3-benzoyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 90099790
4-O-benzyl 1-O-tert-butyl 2-[methoxy(methyl)carbamoyl]piperazine-1,4-dicarboxylate;methoxyethane;1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazine-2-carboxylic acid;hydrochloride
CID 160630226

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate (CID 146359458) is tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate is CON(C)C(=O)C1CN(C(=O)OC(C)(C)C)CCC(C)(P)N1OC(=O)c1ccccc1.
What is the InChIKey of tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate?
The InChIKey is PHCQWRWTYSJUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N3O6P/c1-20(2,3)29-19(27)23-13-12-21(4,31)24(16(14-23)17(25)22(5)28-6)30-18(26)15-10-8-7-9-11-15/h7-11,16H,12-14,31H2,1-6H3.
What are the key properties of tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate?
tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzoyloxy-3-[methoxy(methyl)carbamoyl]-5-methyl-5-phosphanyl-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 146359458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).