(2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide

C17H31N3O2 — CID 97326659

IUPAC(2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide
SMILESCCCCC1CCC(NC(=O)N2CCC[C@H]2C(=O)NC)CC1
InChIInChI=1S/C17H31N3O2/c1-3-4-6-13-8-10-14(11-9-13)19-17(22)20-12-5-7-15(20)16(21)18-2/h13-15H,3-12H2,1-2H3,(H,18,21)(H,19,22)/t13?,14?,15-/m0/s1
InChIKeyXBFDTAILNVLOFW-NRXISQOPSA-N
MW309.45 g/mol
LogP2.66
Rot. Bonds5

About (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide

(2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide (PubChem CID 97326659) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide
PubChem CID97326659
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name(2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide
SMILESCCCCC1CCC(NC(=O)N2CCC[C@H]2C(=O)NC)CC1
InChIInChI=1S/C17H31N3O2/c1-3-4-6-13-8-10-14(11-9-13)19-17(22)20-12-5-7-15(20)16(21)18-2/h13-15H,3-12H2,1-2H3,(H,18,21)(H,19,22)/t13?,14?,15-/m0/s1
InChIKeyXBFDTAILNVLOFW-NRXISQOPSA-N
XLogP2.66
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide (CID 97326659) is (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide is CCCCC1CCC(NC(=O)N2CCC[C@H]2C(=O)NC)CC1.
What is the InChIKey of (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide?
The InChIKey is XBFDTAILNVLOFW-NRXISQOPSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-3-4-6-13-8-10-14(11-9-13)19-17(22)20-12-5-7-15(20)16(21)18-2/h13-15H,3-12H2,1-2H3,(H,18,21)(H,19,22)/t13?,14?,15-/m0/s1.
What are the key properties of (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide?
(2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide has a molecular weight of 309.45 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-N-(4-butylcyclohexyl)-2-N-methylpyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 97326659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).