tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate

C19H30N2O4 — CID 170832938

IUPACtert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(24)20-12-16(22)17(23)15-8-6-7-14(11-15)13-21-9-4-5-10-21/h6-8,11,16-17,22-23H,4-5,9-10,12-13H2,1-3H3,(H,20,24)
InChIKeyJRNXXSBOIVJUOJ-UHFFFAOYSA-N
MW350.46 g/mol
LogP2.20
Rot. Bonds6

About tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate (PubChem CID 170832938) has the molecular formula C19H30N2O4 and a molecular weight of 350.46 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
PubChem CID170832938
Molecular FormulaC19H30N2O4
Molecular Weight350.46 g/mol
Exact Mass350.22
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cccc(CN2CCCC2)c1
InChIInChI=1S/C19H30N2O4/c1-19(2,3)25-18(24)20-12-16(22)17(23)15-8-6-7-14(11-15)13-21-9-4-5-10-21/h6-8,11,16-17,22-23H,4-5,9-10,12-13H2,1-3H3,(H,20,24)
InChIKeyJRNXXSBOIVJUOJ-UHFFFAOYSA-N
XLogP2.20
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[3-(pyrrolidin-1-ylmethyl)phenyl]carbamate
CID 65142881
tert-butyl N-[2,3-dihydroxy-3-(3-morpholin-4-ylphenyl)propyl]carbamate
CID 170832952
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-[2,3-dihydroxy-3-(4-pyrrolidin-1-ylphenyl)propyl]carbamate
CID 170833378
3-amino-1-[3-(pyrrolidin-1-ylmethyl)phenyl]propane-1,2-diol
CID 170828840
tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate
CID 170832983
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
CID 170832544
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[4-[3-(2-aminoethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884897
3-[3-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]propanoic acid
CID 171885405
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate (CID 170832938) is tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cccc(CN2CCCC2)c1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate?
The InChIKey is JRNXXSBOIVJUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O4/c1-19(2,3)25-18(24)20-12-16(22)17(23)15-8-6-7-14(11-15)13-21-9-4-5-10-21/h6-8,11,16-17,22-23H,4-5,9-10,12-13H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate has a molecular weight of 350.46 g/mol, XLogP of 2.20, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 170832938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).