cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide

C21H36N2O2 — CID 100633871

IUPACcis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)N(C)C2CCN(C[C@H]3CCOC3)CC2)C1(C)C
InChIInChI=1S/C21H36N2O2/c1-15(2)12-18-19(21(18,3)4)20(24)22(5)17-6-9-23(10-7-17)13-16-8-11-25-14-16/h12,16-19H,6-11,13-14H2,1-5H3/t16-,18-,19+/m1/s1
InChIKeyASPQKDAOGYQURU-QRQLOZEOSA-N
MW348.53 g/mol
LogP3.18
Rot. Bonds5

About cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide

cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide (PubChem CID 100633871) has the molecular formula C21H36N2O2 and a molecular weight of 348.53 g/mol. Its IUPAC name is cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide
PubChem CID100633871
Molecular FormulaC21H36N2O2
Molecular Weight348.53 g/mol
Exact Mass348.28
IUPAC Namecis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide
SMILESCC(C)=C[C@@H]1[C@@H](C(=O)N(C)C2CCN(C[C@H]3CCOC3)CC2)C1(C)C
InChIInChI=1S/C21H36N2O2/c1-15(2)12-18-19(21(18,3)4)20(24)22(5)17-6-9-23(10-7-17)13-16-8-11-25-14-16/h12,16-19H,6-11,13-14H2,1-5H3/t16-,18-,19+/m1/s1
InChIKeyASPQKDAOGYQURU-QRQLOZEOSA-N
XLogP3.18
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide (CID 100633871) is cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide is CC(C)=C[C@@H]1[C@@H](C(=O)N(C)C2CCN(C[C@H]3CCOC3)CC2)C1(C)C.
What is the InChIKey of cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide?
The InChIKey is ASPQKDAOGYQURU-QRQLOZEOSA-N. The full InChI is InChI=1S/C21H36N2O2/c1-15(2)12-18-19(21(18,3)4)20(24)22(5)17-6-9-23(10-7-17)13-16-8-11-25-14-16/h12,16-19H,6-11,13-14H2,1-5H3/t16-,18-,19+/m1/s1.
What are the key properties of cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide?
cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide has a molecular weight of 348.53 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-N,2,2-trimethyl-3-(2-methylprop-1-enyl)-N-[1-[[(3R)-oxolan-3-yl]methyl]piperidin-4-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 100633871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).