tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate

C24H47N3O4 — CID 167357067

IUPACtert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCNC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C24H47N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-25-22(28)26-20-18-27(19-21(20)30-5)23(29)31-24(2,3)4/h20-21H,6-19H2,1-5H3,(H2,25,26,28)/t20-,21-/m0/s1
InChIKeyQUOGAFYHBWTQAP-SFTDATJTSA-N
MW441.66 g/mol
LogP5.23
Rot. Bonds14

About tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate (PubChem CID 167357067) has the molecular formula C24H47N3O4 and a molecular weight of 441.66 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
PubChem CID167357067
Molecular FormulaC24H47N3O4
Molecular Weight441.66 g/mol
Exact Mass441.36
IUPAC Nametert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCCCNC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C24H47N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-25-22(28)26-20-18-27(19-21(20)30-5)23(29)31-24(2,3)4/h20-21H,6-19H2,1-5H3,(H2,25,26,28)/t20-,21-/m0/s1
InChIKeyQUOGAFYHBWTQAP-SFTDATJTSA-N
XLogP5.23
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 55.23
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 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244773
tert-butyl (3S,4R)-3-acetamido-4-(tetradecylcarbamoyl)pyrrolidine-1-carboxylate
CID 167356965
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510
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 (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167357096
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
CID 103923837
tert-butyl 6-(hexylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238371

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate (CID 167357067) is tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate is CCCCCCCCCCCCCNC(=O)N[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.
What is the InChIKey of tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate?
The InChIKey is QUOGAFYHBWTQAP-SFTDATJTSA-N. The full InChI is InChI=1S/C24H47N3O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-25-22(28)26-20-18-27(19-21(20)30-5)23(29)31-24(2,3)4/h20-21H,6-19H2,1-5H3,(H2,25,26,28)/t20-,21-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate has a molecular weight of 441.66 g/mol, XLogP of 5.23, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167357067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).