tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate

C16H23NO4 — CID 58533414

IUPACtert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h4-8,12,14,18H,9-11H2,1-3H3/t12-,14?/m0/s1
InChIKeyKQXJVGJKCCKERE-NBFOIZRFSA-N
MW293.36 g/mol
LogP2.44
Rot. Bonds3

About tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate

tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate (PubChem CID 58533414) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate
PubChem CID58533414
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1CO
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h4-8,12,14,18H,9-11H2,1-3H3/t12-,14?/m0/s1
InChIKeyKQXJVGJKCCKERE-NBFOIZRFSA-N
XLogP2.44
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Butyl-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 536157
3-tert-Butyl-5-(phenoxymethyl)-1,3-oxazolidin-2-one
CID 550849
(2S,4S)-1-(Tert-butoxycarbonyl)-4-(3-chloro-phenoxy)-2-pyrrolidinecarboxylic acid
CID 26192607
(2S)-1-methyl-2-[(1R)-1-phenoxyethyl]pyrrolidine
CID 122185340
1-Methyl-2-(1-phenoxyethyl)pyrrolidine
CID 122185341
tert-butyl (2S)-2-[[(E)-8-(4-phenoxyphenyl)oct-7-enoxy]methyl]pyrrolidine-1-carboxylate
CID 145969592
8-[2-Hydroxy-3-(2-methoxyphenoxy)propyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 13016649
3-Ethyl-8-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 13016652
8-[2-Hydroxy-3-(2-methoxyphenoxy)propyl]-3-propyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 13016653
8-[2-Hydroxy-3-(2-methoxyphenoxy)propyl]-3-propan-2-yl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 13016654
3-Butyl-8-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 13016655
3-Isopropyl-5-(phenoxymethyl)-2-oxazolidinone
CID 534452

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate (CID 58533414) is tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Oc2ccccc2)C[C@H]1CO.
What is the InChIKey of tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate?
The InChIKey is KQXJVGJKCCKERE-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(19)17-10-14(9-12(17)11-18)20-13-7-5-4-6-8-13/h4-8,12,14,18H,9-11H2,1-3H3/t12-,14?/m0/s1.
What are the key properties of tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(hydroxymethyl)-4-phenoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 58533414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).