tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate

C22H43N3O4 — CID 175392022

IUPACtert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCNC(=O)NC1CN(C(=O)OC(C)(C)C)CC1OC
InChIInChI=1S/C22H43N3O4/c1-6-7-8-9-10-11-12-13-14-15-23-20(26)24-18-16-25(17-19(18)28-5)21(27)29-22(2,3)4/h18-19H,6-17H2,1-5H3,(H2,23,24,26)
InChIKeyQXYVLAVSVKHFKZ-UHFFFAOYSA-N
MW413.60 g/mol
LogP4.45
Rot. Bonds12

About tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate

tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate (PubChem CID 175392022) has the molecular formula C22H43N3O4 and a molecular weight of 413.60 g/mol. Its IUPAC name is tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
PubChem CID175392022
Molecular FormulaC22H43N3O4
Molecular Weight413.60 g/mol
Exact Mass413.33
IUPAC Nametert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCCCCCCCCCCCNC(=O)NC1CN(C(=O)OC(C)(C)C)CC1OC
InChIInChI=1S/C22H43N3O4/c1-6-7-8-9-10-11-12-13-14-15-23-20(26)24-18-16-25(17-19(18)28-5)21(27)29-22(2,3)4/h18-19H,6-17H2,1-5H3,(H2,23,24,26)
InChIKeyQXYVLAVSVKHFKZ-UHFFFAOYSA-N
XLogP4.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.45
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 (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
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 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate (CID 175392022) is tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate is CCCCCCCCCCCNC(=O)NC1CN(C(=O)OC(C)(C)C)CC1OC.
What is the InChIKey of tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate?
The InChIKey is QXYVLAVSVKHFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N3O4/c1-6-7-8-9-10-11-12-13-14-15-23-20(26)24-18-16-25(17-19(18)28-5)21(27)29-22(2,3)4/h18-19H,6-17H2,1-5H3,(H2,23,24,26).
What are the key properties of tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate has a molecular weight of 413.60 g/mol, XLogP of 4.45, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 175392022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).