butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate

C21H34N2O4 — CID 176629125

IUPACbutyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34N2O4/c1-2-3-4-27-20(26)17-8-16(24)12-23(17)19(25)18(22)21-9-13-5-14(10-21)7-15(6-13)11-21/h13-18,24H,2-12,22H2,1H3/t13?,14?,15?,16-,17+,18-,21?/m1/s1
InChIKeyBUYMQVHJNUAGCQ-JVCIALIXSA-N
MW378.51 g/mol
LogP1.84
Rot. Bonds6

About butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate

butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 176629125) has the molecular formula C21H34N2O4 and a molecular weight of 378.51 g/mol. Its IUPAC name is butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate
PubChem CID176629125
Molecular FormulaC21H34N2O4
Molecular Weight378.51 g/mol
Exact Mass378.25
IUPAC Namebutyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H34N2O4/c1-2-3-4-27-20(26)17-8-16(24)12-23(17)19(25)18(22)21-9-13-5-14(10-21)7-15(6-13)11-21/h13-18,24H,2-12,22H2,1H3/t13?,14?,15?,16-,17+,18-,21?/m1/s1
InChIKeyBUYMQVHJNUAGCQ-JVCIALIXSA-N
XLogP1.84
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate 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 butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate (CID 176629125) is butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@@H](N)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is BUYMQVHJNUAGCQ-JVCIALIXSA-N. The full InChI is InChI=1S/C21H34N2O4/c1-2-3-4-27-20(26)17-8-16(24)12-23(17)19(25)18(22)21-9-13-5-14(10-21)7-15(6-13)11-21/h13-18,24H,2-12,22H2,1H3/t13?,14?,15?,16-,17+,18-,21?/m1/s1.
What are the key properties of butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate?
butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 378.51 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-1-[(2S)-2-(1-adamantyl)-2-aminoacetyl]-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 176629125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).