tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate

C20H27NO5 — CID 54676308

IUPACtert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1c(O)ccn1C[C@@H](CCO)OCc1ccccc1
InChIInChI=1S/C20H27NO5/c1-20(2,3)26-19(24)18-17(23)9-11-21(18)13-16(10-12-22)25-14-15-7-5-4-6-8-15/h4-9,11,16,22-23H,10,12-14H2,1-3H3/t16-/m1/s1
InChIKeyBQQLXXFTQZYZCU-MRXNPFEDSA-N
MW361.44 g/mol
LogP3.12
Rot. Bonds8

About tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate

tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate (PubChem CID 54676308) has the molecular formula C20H27NO5 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate
PubChem CID54676308
Molecular FormulaC20H27NO5
Molecular Weight361.44 g/mol
Exact Mass361.19
IUPAC Nametert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)c1c(O)ccn1C[C@@H](CCO)OCc1ccccc1
InChIInChI=1S/C20H27NO5/c1-20(2,3)26-19(24)18-17(23)9-11-21(18)13-16(10-12-22)25-14-15-7-5-4-6-8-15/h4-9,11,16,22-23H,10,12-14H2,1-3H3/t16-/m1/s1
InChIKeyBQQLXXFTQZYZCU-MRXNPFEDSA-N
XLogP3.12
TPSA80.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylmethoxyacetic acid
CID 13391120
(3S)-3,5-bis(phenylmethoxy)pentan-1-ol
CID 15168221
tert-butyl 3-oxo-5-phenylmethoxynonanoate
CID 57272843
tert-butyl 3-[(2R)-2-amino-2-phenylmethoxyethyl]azetidine-1-carboxylate
CID 166729062
4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]-1-(2-phenylethyl)pyrrole-3-carboxylic acid
CID 54707021
ditert-butyl 2-[(1R,2S)-1-hydroxy-2-phenyl-2-phenylmethoxyethyl]propanedioate
CID 10972261
tert-butyl N-[(5S)-6-amino-3,3-dimethyl-5-phenylmethoxyhexyl]carbamate
CID 67087089
(3R)-3-phenylmethoxyhept-6-en-1-ol
CID 70676356
6-phenylmethoxyoctan-3-one
CID 163975632
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-2-oxoethyl] 2-phenylmethoxypropanoate
CID 142213101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate (CID 54676308) is tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate is CC(C)(C)OC(=O)c1c(O)ccn1C[C@@H](CCO)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate?
The InChIKey is BQQLXXFTQZYZCU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27NO5/c1-20(2,3)26-19(24)18-17(23)9-11-21(18)13-16(10-12-22)25-14-15-7-5-4-6-8-15/h4-9,11,16,22-23H,10,12-14H2,1-3H3/t16-/m1/s1.
What are the key properties of tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate?
tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-hydroxy-1-[(2R)-4-hydroxy-2-phenylmethoxybutyl]pyrrole-2-carboxylate is sourced from PubChem (CID 54676308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).