tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate

C17H26N4O3 — CID 96516606

IUPACtert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)NCCc2cccnc2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(23)21-10-7-14(12-21)20-15(22)19-9-6-13-5-4-8-18-11-13/h4-5,8,11,14H,6-7,9-10,12H2,1-3H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyUKJZSJQIUGYAAK-AWEZNQCLSA-N
MW334.42 g/mol
LogP1.93
Rot. Bonds4

About tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate

tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate (PubChem CID 96516606) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
PubChem CID96516606
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Nametert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)NCCc2cccnc2)C1
InChIInChI=1S/C17H26N4O3/c1-17(2,3)24-16(23)21-10-7-14(12-21)20-15(22)19-9-6-13-5-4-8-18-11-13/h4-5,8,11,14H,6-7,9-10,12H2,1-3H3,(H2,19,20,22)/t14-/m0/s1
InChIKeyUKJZSJQIUGYAAK-AWEZNQCLSA-N
XLogP1.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
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CID 108900871
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
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4-(2-pyridin-3-ylethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61204419
tert-butyl 3-(pyridine-4-carbonylamino)pyrrolidine-1-carboxylate
CID 66630666
tert-butyl (3R)-3-(thiophen-2-ylmethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 95765272
ethyl 4-(pyridin-3-ylmethylcarbamoylamino)piperidine-1-carboxylate
CID 110706271
tert-butyl 4-[(2-pyridin-3-yloxyacetyl)amino]piperidine-1-carboxylate
CID 69321662
tert-butyl (3R)-3-[[(1S)-1-pyridin-4-ylethyl]carbamoylamino]pyrrolidine-1-carboxylate
CID 96516600
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CID 97212425

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate (CID 96516606) is tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)NCCc2cccnc2)C1.
What is the InChIKey of tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate?
The InChIKey is UKJZSJQIUGYAAK-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-17(2,3)24-16(23)21-10-7-14(12-21)20-15(22)19-9-6-13-5-4-8-18-11-13/h4-5,8,11,14H,6-7,9-10,12H2,1-3H3,(H2,19,20,22)/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate has a molecular weight of 334.42 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 96516606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).