tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate

C15H26N4O2 — CID 114986239

IUPACtert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cncn1CCCN
InChIInChI=1S/C15H26N4O2/c1-15(2,3)21-14(20)19-9-4-6-12(19)13-10-17-11-18(13)8-5-7-16/h10-12H,4-9,16H2,1-3H3/t12-/m0/s1
InChIKeyKMLLVFWRSIOAAQ-LBPRGKRZSA-N
MW294.40 g/mol
LogP2.30
Rot. Bonds4

About tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate (PubChem CID 114986239) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate
PubChem CID114986239
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Nametert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cncn1CCCN
InChIInChI=1S/C15H26N4O2/c1-15(2,3)21-14(20)19-9-4-6-12(19)13-10-17-11-18(13)8-5-7-16/h10-12H,4-9,16H2,1-3H3/t12-/m0/s1
InChIKeyKMLLVFWRSIOAAQ-LBPRGKRZSA-N
XLogP2.30
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[3-(cyclopropylmethyl)imidazol-4-yl]pyrrolidine-1-carboxylate
CID 114703665
tert-butyl (2S)-2-(3-prop-2-enylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114986201
tert-butyl (2S)-2-(3-propan-2-ylimidazol-4-yl)pyrrolidine-1-carboxylate
CID 114986197
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287
tert-butyl (2S)-2-(4-aminobutylcarbamoyl)pyrrolidine-1-carboxylate
CID 102225545
tert-butyl 2-(2,5-dimethylpyrazol-3-yl)piperidine-1-carboxylate
CID 175471053
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
CID 114986170
tert-butyl 2-[2-[3-(3-hydroxypropyl)imidazol-4-yl]phenyl]pyrrolidine-1-carboxylate;3-imidazol-1-ylpropan-1-ol;methane
CID 159447617
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R)-2-(3-aminopropyl)piperidine-1-carboxylate
CID 34178148
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate (CID 114986239) is tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cncn1CCCN.
What is the InChIKey of tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate?
The InChIKey is KMLLVFWRSIOAAQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-15(2,3)21-14(20)19-9-4-6-12(19)13-10-17-11-18(13)8-5-7-16/h10-12H,4-9,16H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate has a molecular weight of 294.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[3-(3-aminopropyl)imidazol-4-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 114986239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).