[(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate

C21H33NO4 — CID 10361363

IUPAC[(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCC[C@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H33NO4/c1-7-8-9-11-16(6)25-20(23)22-21(24)26-19-17(14(2)3)12-10-13-18(19)15(4)5/h10,12-16H,7-9,11H2,1-6H3,(H,22,23,24)/t16-/m0/s1
InChIKeyMXQMBLGAVBSISP-INIZCTEOSA-N
MW363.50 g/mol
LogP6.13
Rot. Bonds8

About [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate

[(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (PubChem CID 10361363) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.

Molecular Properties

Compound Name[(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
PubChem CID10361363
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Name[(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate
SMILESCCCCC[C@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C21H33NO4/c1-7-8-9-11-16(6)25-20(23)22-21(24)26-19-17(14(2)3)12-10-13-18(19)15(4)5/h10,12-16H,7-9,11H2,1-6H3,(H,22,23,24)/t16-/m0/s1
InChIKeyMXQMBLGAVBSISP-INIZCTEOSA-N
XLogP6.13
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The IUPAC name of [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate (CID 10361363) is [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate.
What is the SMILES notation for [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The canonical SMILES for [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is CCCCC[C@H](C)OC(=O)NC(=O)Oc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
The InChIKey is MXQMBLGAVBSISP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H33NO4/c1-7-8-9-11-16(6)25-20(23)22-21(24)26-19-17(14(2)3)12-10-13-18(19)15(4)5/h10,12-16H,7-9,11H2,1-6H3,(H,22,23,24)/t16-/m0/s1.
What are the key properties of [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate?
[(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate has a molecular weight of 363.50 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-heptan-2-yl] N-[2,6-di(propan-2-yl)phenoxy]carbonylcarbamate is sourced from PubChem (CID 10361363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).