tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

C17H25NO4 — CID 14821718

IUPACtert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccccc2)CC1CO
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-10-15(9-14(18)11-19)21-12-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3
InChIKeyHPMDGCWVWAKGEX-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.57
Rot. Bonds4

About tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate

tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (PubChem CID 14821718) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
PubChem CID14821718
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nametert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(OCc2ccccc2)CC1CO
InChIInChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-10-15(9-14(18)11-19)21-12-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3
InChIKeyHPMDGCWVWAKGEX-UHFFFAOYSA-N
XLogP2.57
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R,4R)-2-(fluoromethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 164780190
benzyl 2-(hydroxymethyl)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1-carboxylate
CID 73323760
tert-butyl (2S,4S)-2-acetyl-4-phenylmethoxypyrrolidine-1-carboxylate
CID 170193477
tert-butyl (2S,4R)-2-(2-methoxyacetyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 67422874
(2S,3S)-2-benzyl-3-hydroxy-3-[(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxypyrrolidin-2-yl]propanoic acid
CID 57486688
tert-butyl (2S,4R)-4-methyl-2-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 130998757
tert-butyl 3-(2-hydroxypropan-2-yl)-5-phenylmethoxypiperidine-1-carboxylate
CID 156701929
tert-butyl 4-butoxy-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 139708144
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
tert-butyl (2R,4S)-4-(naphthalen-2-ylmethoxy)-2-prop-2-enylpyrrolidine-1-carboxylate
CID 11845448
ethyl (2S,4R)-2-(2-ethoxy-2-oxoethyl)-4-phenylmethoxypyrrolidine-1-carboxylate
CID 10735531
(2R,4S)-4-[(4-fluorophenyl)methoxy]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 176761437

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate (CID 14821718) is tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(OCc2ccccc2)CC1CO.
What is the InChIKey of tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
The InChIKey is HPMDGCWVWAKGEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-10-15(9-14(18)11-19)21-12-13-7-5-4-6-8-13/h4-8,14-15,19H,9-12H2,1-3H3.
What are the key properties of tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate?
tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(hydroxymethyl)-4-phenylmethoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 14821718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).