tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate

C26H49N3O4 — CID 167356965

IUPACtert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(C)=O
InChIInChI=1S/C26H49N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-24(31)22-19-29(20-23(22)28-21(2)30)25(32)33-26(3,4)5/h22-23H,6-20H2,1-5H3,(H,27,31)(H,28,30)/t22-,23-/m1/s1
InChIKeyRNVMYHFPYFPXQU-DHIUTWEWSA-N
MW467.70 g/mol
LogP5.18
Rot. Bonds15

About tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 167356965) has the molecular formula C26H49N3O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID167356965
Molecular FormulaC26H49N3O4
Molecular Weight467.70 g/mol
Exact Mass467.37
IUPAC Nametert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(C)=O
InChIInChI=1S/C26H49N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-24(31)22-19-29(20-23(22)28-21(2)30)25(32)33-26(3,4)5/h22-23H,6-20H2,1-5H3,(H,27,31)(H,28,30)/t22-,23-/m1/s1
InChIKeyRNVMYHFPYFPXQU-DHIUTWEWSA-N
XLogP5.18
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.70
LogP ≤ 55.18
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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Related Compounds

tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167357096
tert-butyl (3R,4R)-3-hydroxy-4-(octylamino)pyrrolidine-1-carboxylate
CID 126846348
tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
CID 167356541
tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
tert-butyl 4-(heptylcarbamoyl)piperidine-1-carboxylate
CID 4268905
tert-butyl 3-(pentylcarbamoyl)piperidine-1-carboxylate
CID 43176190
tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238371
tert-butyl 4-(hexylcarbamoyl)piperazine-1-carboxylate
CID 46743121
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
CID 58606947
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
1-O-tert-butyl 3-O-ethyl (3R,4S)-4-(heptylamino)piperidine-1,3-dicarboxylate
CID 70112762

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate (CID 167356965) is tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate is CCCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1NC(C)=O.
What is the InChIKey of tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is RNVMYHFPYFPXQU-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H49N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-27-24(31)22-19-29(20-23(22)28-21(2)30)25(32)33-26(3,4)5/h22-23H,6-20H2,1-5H3,(H,27,31)(H,28,30)/t22-,23-/m1/s1.
What are the key properties of tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 467.70 g/mol, XLogP of 5.18, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167356965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).