3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine

C16H29NO — CID 91249504

IUPAC3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine
SMILESCOC1(C)CCC(CC2CC2)(C2CCNC2)CC1
InChIInChI=1S/C16H29NO/c1-15(18-2)6-8-16(9-7-15,11-13-3-4-13)14-5-10-17-12-14/h13-14,17H,3-12H2,1-2H3
InChIKeyAWAZEQBLVYUTES-UHFFFAOYSA-N
MW251.41 g/mol
LogP3.36
Rot. Bonds4

About 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine

3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine (PubChem CID 91249504) has the molecular formula C16H29NO and a molecular weight of 251.41 g/mol. Its IUPAC name is 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine.

Molecular Properties

Compound Name3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine
PubChem CID91249504
Molecular FormulaC16H29NO
Molecular Weight251.41 g/mol
Exact Mass251.22
IUPAC Name3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine
SMILESCOC1(C)CCC(CC2CC2)(C2CCNC2)CC1
InChIInChI=1S/C16H29NO/c1-15(18-2)6-8-16(9-7-15,11-13-3-4-13)14-5-10-17-12-14/h13-14,17H,3-12H2,1-2H3
InChIKeyAWAZEQBLVYUTES-UHFFFAOYSA-N
XLogP3.36
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.41
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine?
The IUPAC name of 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine (CID 91249504) is 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine.
What is the SMILES notation for 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine?
The canonical SMILES for 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine is COC1(C)CCC(CC2CC2)(C2CCNC2)CC1.
What is the InChIKey of 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine?
The InChIKey is AWAZEQBLVYUTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO/c1-15(18-2)6-8-16(9-7-15,11-13-3-4-13)14-5-10-17-12-14/h13-14,17H,3-12H2,1-2H3.
What are the key properties of 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine?
3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine has a molecular weight of 251.41 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(cyclopropylmethyl)-4-methoxy-4-methylcyclohexyl]pyrrolidine is sourced from PubChem (CID 91249504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).