[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate

C21H29NO5 — CID 19019691

IUPAC[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate
SMILESCOC(=O)OCC#CC(C(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-16(2)18(13-10-14-26-20(24)25-6)22(19(23)27-21(3,4)5)15-17-11-8-7-9-12-17/h7-9,11-12,16,18H,14-15H2,1-6H3
InChIKeyCQHBAALQLKJUNM-UHFFFAOYSA-N
MW375.47 g/mol
LogP4.23
Rot. Bonds5

About [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate

[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate (PubChem CID 19019691) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate.

Molecular Properties

Compound Name[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate
PubChem CID19019691
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Name[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate
SMILESCOC(=O)OCC#CC(C(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C21H29NO5/c1-16(2)18(13-10-14-26-20(24)25-6)22(19(23)27-21(3,4)5)15-17-11-8-7-9-12-17/h7-9,11-12,16,18H,14-15H2,1-6H3
InChIKeyCQHBAALQLKJUNM-UHFFFAOYSA-N
XLogP4.23
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate?
The IUPAC name of [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate (CID 19019691) is [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate.
What is the SMILES notation for [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate?
The canonical SMILES for [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate is COC(=O)OCC#CC(C(C)C)N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate?
The InChIKey is CQHBAALQLKJUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-16(2)18(13-10-14-26-20(24)25-6)22(19(23)27-21(3,4)5)15-17-11-8-7-9-12-17/h7-9,11-12,16,18H,14-15H2,1-6H3.
What are the key properties of [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate?
[4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate has a molecular weight of 375.47 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-methylhex-2-ynyl] methyl carbonate is sourced from PubChem (CID 19019691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).