tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate

C17H26NO2P — CID 130251446

IUPACtert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(Cc2ccccc2)CCP1
InChIInChI=1S/C17H26NO2P/c1-17(2,3)20-16(19)15-9-10-18(11-12-21-15)13-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3
InChIKeyHXHMRHLHBPNDBR-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.28
Rot. Bonds3

About tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate

tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate (PubChem CID 130251446) has the molecular formula C17H26NO2P and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate
PubChem CID130251446
Molecular FormulaC17H26NO2P
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Nametert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate
SMILESCC(C)(C)OC(=O)C1CCN(Cc2ccccc2)CCP1
InChIInChI=1S/C17H26NO2P/c1-17(2,3)20-16(19)15-9-10-18(11-12-21-15)13-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3
InChIKeyHXHMRHLHBPNDBR-UHFFFAOYSA-N
XLogP3.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 97136656
methyl 2-[(1-benzylpiperidin-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate
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tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
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tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
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tert-butyl 1-benzylaziridine-2-carboxylate
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tert-butyl N-[[(3S)-1-benzylpyrrolidin-3-yl]methyl]-N-methylcarbamate
CID 86339983
tert-butyl N-[3-[(1-benzylpiperidin-4-yl)amino]phenyl]carbamate
CID 68960155
tert-butyl (2S)-2-[(1-benzylpiperidin-4-yl)amino]-3-phenylpropanoate
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CID 170788354

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate?
The IUPAC name of tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate (CID 130251446) is tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate.
What is the SMILES notation for tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate?
The canonical SMILES for tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate is CC(C)(C)OC(=O)C1CCN(Cc2ccccc2)CCP1.
What is the InChIKey of tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate?
The InChIKey is HXHMRHLHBPNDBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26NO2P/c1-17(2,3)20-16(19)15-9-10-18(11-12-21-15)13-14-7-5-4-6-8-14/h4-8,15,21H,9-13H2,1-3H3.
What are the key properties of tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate?
tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate has a molecular weight of 307.37 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-benzyl-1,4-azaphosphepane-5-carboxylate is sourced from PubChem (CID 130251446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).