(2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide

C18H35N3O2 — CID 29084631

IUPAC(2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NC2CCCCCC2)CN1C(C)C
InChIInChI=1S/C18H35N3O2/c1-14(2)21-13-16(20-15-8-6-4-5-7-9-15)12-17(21)18(22)19-10-11-23-3/h14-17,20H,4-13H2,1-3H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyVNIORVPYBILYIU-IRXDYDNUSA-N
MW325.50 g/mol
LogP1.91
Rot. Bonds7

About (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 29084631) has the molecular formula C18H35N3O2 and a molecular weight of 325.50 g/mol. Its IUPAC name is (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID29084631
Molecular FormulaC18H35N3O2
Molecular Weight325.50 g/mol
Exact Mass325.27
IUPAC Name(2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NC2CCCCCC2)CN1C(C)C
InChIInChI=1S/C18H35N3O2/c1-14(2)21-13-16(20-15-8-6-4-5-7-9-15)12-17(21)18(22)19-10-11-23-3/h14-17,20H,4-13H2,1-3H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyVNIORVPYBILYIU-IRXDYDNUSA-N
XLogP1.91
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.50
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide (CID 29084631) is (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](NC2CCCCCC2)CN1C(C)C.
What is the InChIKey of (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is VNIORVPYBILYIU-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H35N3O2/c1-14(2)21-13-16(20-15-8-6-4-5-7-9-15)12-17(21)18(22)19-10-11-23-3/h14-17,20H,4-13H2,1-3H3,(H,19,22)/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 325.50 g/mol, XLogP of 1.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(cycloheptylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 29084631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).