(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C16H29N3O3 — CID 42618128

IUPAC(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C16H29N3O3/c1-22-11-9-18-15(20)13-8-5-10-19(13)16(21)14(17)12-6-3-2-4-7-12/h12-14H,2-11,17H2,1H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyGQLLWGBKHIKKDT-UONOGXRCSA-N
MW311.43 g/mol
LogP0.65
Rot. Bonds6

About (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 42618128) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID42618128
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1
InChIInChI=1S/C16H29N3O3/c1-22-11-9-18-15(20)13-8-5-10-19(13)16(21)14(17)12-6-3-2-4-7-12/h12-14H,2-11,17H2,1H3,(H,18,20)/t13-,14+/m0/s1
InChIKeyGQLLWGBKHIKKDT-UONOGXRCSA-N
XLogP0.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 42618128) is (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1CCCN1C(=O)[C@H](N)C1CCCCC1.
What is the InChIKey of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is GQLLWGBKHIKKDT-UONOGXRCSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-22-11-9-18-15(20)13-8-5-10-19(13)16(21)14(17)12-6-3-2-4-7-12/h12-14H,2-11,17H2,1H3,(H,18,20)/t13-,14+/m0/s1.
What are the key properties of (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 311.43 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 42618128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).