(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride

C18H27ClN2O2 — CID 29967

IUPAC(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride
SMILESCc1ccccc1NC(=O)OC1CCCCC1[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C18H26N2O2.ClH/c1-14-8-2-3-9-15(14)19-18(21)22-17-11-5-4-10-16(17)20-12-6-7-13-20;/h2-3,8-9,16-17H,4-7,10-13H2,1H3,(H,19,21);1H
InChIKeyQGTBXMXACGMFFG-UHFFFAOYSA-N
MW338.88 g/mol
LogP-0.46
Rot. Bonds3

About (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride

(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride (PubChem CID 29967) has the molecular formula C18H27ClN2O2 and a molecular weight of 338.88 g/mol. Its IUPAC name is (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride.

Molecular Properties

Compound Name(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride
PubChem CID29967
Molecular FormulaC18H27ClN2O2
Molecular Weight338.88 g/mol
Exact Mass338.18
IUPAC Name(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride
SMILESCc1ccccc1NC(=O)OC1CCCCC1[NH+]1CCCC1.[Cl-]
InChIInChI=1S/C18H26N2O2.ClH/c1-14-8-2-3-9-15(14)19-18(21)22-17-11-5-4-10-16(17)20-12-6-7-13-20;/h2-3,8-9,16-17H,4-7,10-13H2,1H3,(H,19,21);1H
InChIKeyQGTBXMXACGMFFG-UHFFFAOYSA-N
XLogP-0.46
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.88
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride?
The IUPAC name of (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride (CID 29967) is (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride.
What is the SMILES notation for (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride?
The canonical SMILES for (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride is Cc1ccccc1NC(=O)OC1CCCCC1[NH+]1CCCC1.[Cl-].
What is the InChIKey of (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride?
The InChIKey is QGTBXMXACGMFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.ClH/c1-14-8-2-3-9-15(14)19-18(21)22-17-11-5-4-10-16(17)20-12-6-7-13-20;/h2-3,8-9,16-17H,4-7,10-13H2,1H3,(H,19,21);1H.
What are the key properties of (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride?
(2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride has a molecular weight of 338.88 g/mol, XLogP of -0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-ium-1-ylcyclohexyl) N-(2-methylphenyl)carbamate chloride is sourced from PubChem (CID 29967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).