lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate

C20H31LiN2O4 — CID 25258684

IUPAClithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)Oc1[c-]c(OC(=O)N(C(C)C)C(C)C)ccc1)C(C)C.[Li+]
InChIInChI=1S/C20H31N2O4.Li/c1-13(2)21(14(3)4)19(23)25-17-10-9-11-18(12-17)26-20(24)22(15(5)6)16(7)8;/h9-11,13-16H,1-8H3;/q-1;+1
InChIKeyWSCZPLCLKFTUFU-UHFFFAOYSA-N
MW370.42 g/mol
LogP1.73
Rot. Bonds6

About lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate

lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate (PubChem CID 25258684) has the molecular formula C20H31LiN2O4 and a molecular weight of 370.42 g/mol. Its IUPAC name is lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate.

Molecular Properties

Compound Namelithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate
PubChem CID25258684
Molecular FormulaC20H31LiN2O4
Molecular Weight370.42 g/mol
Exact Mass370.24
IUPAC Namelithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate
SMILESCC(C)N(C(=O)Oc1[c-]c(OC(=O)N(C(C)C)C(C)C)ccc1)C(C)C.[Li+]
InChIInChI=1S/C20H31N2O4.Li/c1-13(2)21(14(3)4)19(23)25-17-10-9-11-18(12-17)26-20(24)22(15(5)6)16(7)8;/h9-11,13-16H,1-8H3;/q-1;+1
InChIKeyWSCZPLCLKFTUFU-UHFFFAOYSA-N
XLogP1.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate?
The IUPAC name of lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate (CID 25258684) is lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate.
What is the SMILES notation for lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate?
The canonical SMILES for lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate is CC(C)N(C(=O)Oc1[c-]c(OC(=O)N(C(C)C)C(C)C)ccc1)C(C)C.[Li+].
What is the InChIKey of lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate?
The InChIKey is WSCZPLCLKFTUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N2O4.Li/c1-13(2)21(14(3)4)19(23)25-17-10-9-11-18(12-17)26-20(24)22(15(5)6)16(7)8;/h9-11,13-16H,1-8H3;/q-1;+1.
What are the key properties of lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate?
lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate has a molecular weight of 370.42 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium [3-[di(propan-2-yl)carbamoyloxy]benzene-2-id-1-yl] N,N-di(propan-2-yl)carbamate is sourced from PubChem (CID 25258684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).