(2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

C21H31N3O4 — CID 110198837

IUPAC(2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)C1(C)CCCCC1
InChIInChI=1S/C21H31N3O4/c1-21(8-4-3-5-9-21)20(26)24-15-17(28-16-7-6-10-22-14-16)13-18(24)19(25)23-11-12-27-2/h6-7,10,14,17-18H,3-5,8-9,11-13,15H2,1-2H3,(H,23,25)/t17-,18-/m0/s1
InChIKeyGNVHFUYQXLFQRO-ROUUACIJSA-N
MW389.50 g/mol
LogP2.16
Rot. Bonds7

About (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide

(2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (PubChem CID 110198837) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
PubChem CID110198837
Molecular FormulaC21H31N3O4
Molecular Weight389.50 g/mol
Exact Mass389.23
IUPAC Name(2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)C1(C)CCCCC1
InChIInChI=1S/C21H31N3O4/c1-21(8-4-3-5-9-21)20(26)24-15-17(28-16-7-6-10-22-14-16)13-18(24)19(25)23-11-12-27-2/h6-7,10,14,17-18H,3-5,8-9,11-13,15H2,1-2H3,(H,23,25)/t17-,18-/m0/s1
InChIKeyGNVHFUYQXLFQRO-ROUUACIJSA-N
XLogP2.16
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide (CID 110198837) is (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](Oc2cccnc2)CN1C(=O)C1(C)CCCCC1.
What is the InChIKey of (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
The InChIKey is GNVHFUYQXLFQRO-ROUUACIJSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-21(8-4-3-5-9-21)20(26)24-15-17(28-16-7-6-10-22-14-16)13-18(24)19(25)23-11-12-27-2/h6-7,10,14,17-18H,3-5,8-9,11-13,15H2,1-2H3,(H,23,25)/t17-,18-/m0/s1.
What are the key properties of (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide?
(2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide has a molecular weight of 389.50 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-(2-methoxyethyl)-1-(1-methylcyclohexanecarbonyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).