tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate

C17H26N4O3 — CID 96516600

IUPACtert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccncc1
InChIInChI=1S/C17H26N4O3/c1-12(13-5-8-18-9-6-13)19-15(22)20-14-7-10-21(11-14)16(23)24-17(2,3)4/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H2,19,20,22)/t12-,14+/m0/s1
InChIKeyGBTOBKUQTGYPOV-GXTWGEPZSA-N
MW334.42 g/mol
LogP2.45
Rot. Bonds3

About tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate (PubChem CID 96516600) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate
PubChem CID96516600
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nametert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate
SMILESC[C@H](NC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccncc1
InChIInChI=1S/C17H26N4O3/c1-12(13-5-8-18-9-6-13)19-15(22)20-14-7-10-21(11-14)16(23)24-17(2,3)4/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H2,19,20,22)/t12-,14+/m0/s1
InChIKeyGBTOBKUQTGYPOV-GXTWGEPZSA-N
XLogP2.45
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[(1S)-1-pyridin-4-ylethyl]amino]azetidine-1-carboxylate
CID 81405804
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
1-cyclopropyl-3-(1-pyridin-4-ylethyl)urea
CID 115575131
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104
tert-butyl (3R)-3-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633325
tert-butyl (3S)-3-[[(1S)-1-pyrazin-2-ylethyl]amino]pyrrolidine-1-carboxylate
CID 97175478
tert-butyl (2R)-2-[[(1R)-1-pyridin-4-ylethyl]carbamoyl]piperidine-1-carboxylate
CID 95179847
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606
tert-butyl (3R)-3-pyridin-4-ylpyrrolidine-1-carboxylate
CID 86336206
tert-butyl 3-[1-(3,4-dimethylphenyl)ethylamino]pyrrolidine-1-carboxylate
CID 107239352
tert-butyl (3R)-3-[(3-acetylphenyl)carbamoylamino]pyrrolidine-1-carboxylate
CID 95318306
tert-butyl 3-[1-(3,5-difluorophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103783496

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate (CID 96516600) is tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate is C[C@H](NC(=O)N[C@@H]1CCN(C(=O)OC(C)(C)C)C1)c1ccncc1.
What is the InChIKey of tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate?
The InChIKey is GBTOBKUQTGYPOV-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-12(13-5-8-18-9-6-13)19-15(22)20-14-7-10-21(11-14)16(23)24-17(2,3)4/h5-6,8-9,12,14H,7,10-11H2,1-4H3,(H2,19,20,22)/t12-,14+/m0/s1.
What are the key properties of tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96516600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).