tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate

C18H24N2O3 — CID 142038936

IUPACtert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-10-4-5-15(20)16(21)13-7-6-12-8-9-19-14(12)11-13/h6-9,11,15-16,19,21H,4-5,10H2,1-3H3
InChIKeyVDOXKMHSNDKMPL-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.60
Rot. Bonds2

About tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 142038936) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID142038936
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Nametert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C(O)c1ccc2cc[nH]c2c1
InChIInChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-10-4-5-15(20)16(21)13-7-6-12-8-9-19-14(12)11-13/h6-9,11,15-16,19,21H,4-5,10H2,1-3H3
InChIKeyVDOXKMHSNDKMPL-UHFFFAOYSA-N
XLogP3.60
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[hydroxy-(4-iodophenyl)methyl]pyrrolidine-1-carboxylate
CID 145006153
tert-butyl 2-[(4-chloro-3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 76821897
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-[hydroxy-(4-quinolin-3-ylphenyl)methyl]piperidine-1-carboxylate
CID 145214070
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
tert-butyl (2S)-2-[(1R)-1,2-dihydroxyethyl]pyrrolidine-1-carboxylate
CID 102477716
tert-butyl 2-[(2-ethyl-4-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 145138590
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl (2S)-2-[(1S)-2-hydroxy-1-(4-methoxyphenyl)ethyl]piperidine-1-carboxylate
CID 67289222
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
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tert-butyl 2-(dihydroxymethyl)piperidine-1-carboxylate
CID 140989424

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate (CID 142038936) is tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C(O)c1ccc2cc[nH]c2c1.
What is the InChIKey of tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is VDOXKMHSNDKMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-18(2,3)23-17(22)20-10-4-5-15(20)16(21)13-7-6-12-8-9-19-14(12)11-13/h6-9,11,15-16,19,21H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 316.40 g/mol, XLogP of 3.60, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[hydroxy(1H-indol-6-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142038936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).