(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide

C22H32N2O4 — CID 110198380

IUPAC(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CC1CCCCC1
InChIInChI=1S/C22H32N2O4/c1-27-13-12-23-22(26)20-15-19(28-18-10-6-3-7-11-18)16-24(20)21(25)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-16H2,1H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyLEVIMUBGIVBKFO-PMACEKPBSA-N
MW388.51 g/mol
LogP2.77
Rot. Bonds8

About (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide

(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide (PubChem CID 110198380) has the molecular formula C22H32N2O4 and a molecular weight of 388.51 g/mol. Its IUPAC name is (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
PubChem CID110198380
Molecular FormulaC22H32N2O4
Molecular Weight388.51 g/mol
Exact Mass388.24
IUPAC Name(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CC1CCCCC1
InChIInChI=1S/C22H32N2O4/c1-27-13-12-23-22(26)20-15-19(28-18-10-6-3-7-11-18)16-24(20)21(25)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-16H2,1H3,(H,23,26)/t19-,20-/m0/s1
InChIKeyLEVIMUBGIVBKFO-PMACEKPBSA-N
XLogP2.77
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-N-(2-methoxyethyl)-4-phenoxy-1-propanoylpyrrolidine-2-carboxamide
CID 110196958
(2S,4S)-1-(2-cyclohexylacetyl)-N-cyclopropyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198582
(2S,4S)-1-N-ethyl-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110198415
(2S,4S)-1-(cyclohexanecarbonyl)-N-(2-methoxyethyl)-4-pyridin-3-yloxypyrrolidine-2-carboxamide
CID 110198800
N-(2-methoxyethyl)-1-(1-methylpyrrole-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 171142108
2-N-(2-methoxyethyl)-1-N-[(4-methylphenyl)methyl]-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 171142116
N-(2-methoxyethyl)-1-(5-methylpyrazine-2-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 171142100
(2S,4S)-N-(2-methoxyethyl)-1-(2-methylpyrazole-3-carbonyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110198401
(2S,4S)-1-[2-(2-methoxyethoxy)acetyl]-N-methyl-4-phenoxypyrrolidine-2-carboxamide
CID 110198236
(2R,4S)-1-(4-fluorophenyl)sulfonyl-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide
CID 110196927
(2R,4S)-2-N-(2-methoxyethyl)-1-N-phenyl-4-pyridin-3-yloxypyrrolidine-1,2-dicarboxamide
CID 110197058
(2R,4S)-1-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2-methoxyethyl)-4-phenoxypyrrolidine-1,2-dicarboxamide
CID 110196943

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide (CID 110198380) is (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](Oc2ccccc2)CN1C(=O)CC1CCCCC1.
What is the InChIKey of (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
The InChIKey is LEVIMUBGIVBKFO-PMACEKPBSA-N. The full InChI is InChI=1S/C22H32N2O4/c1-27-13-12-23-22(26)20-15-19(28-18-10-6-3-7-11-18)16-24(20)21(25)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-16H2,1H3,(H,23,26)/t19-,20-/m0/s1.
What are the key properties of (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide?
(2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide has a molecular weight of 388.51 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-(2-cyclohexylacetyl)-N-(2-methoxyethyl)-4-phenoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 110198380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).