2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid

C14H20N2O4 — CID 67217636

IUPAC2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1ccc(CN2CC(O)C(O)C2)cc1
InChIInChI=1S/C14H20N2O4/c17-12-8-16(9-13(12)18)7-11-3-1-10(2-4-11)5-6-15-14(19)20/h1-4,12-13,15,17-18H,5-9H2,(H,19,20)
InChIKeyBUOMSILMFSMHIW-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.03
Rot. Bonds5

About 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid

2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid (PubChem CID 67217636) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid
PubChem CID67217636
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1ccc(CN2CC(O)C(O)C2)cc1
InChIInChI=1S/C14H20N2O4/c17-12-8-16(9-13(12)18)7-11-3-1-10(2-4-11)5-6-15-14(19)20/h1-4,12-13,15,17-18H,5-9H2,(H,19,20)
InChIKeyBUOMSILMFSMHIW-UHFFFAOYSA-N
XLogP0.03
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3-methoxypiperidin-1-yl)methyl]phenyl]ethylcarbamic acid
CID 67217694
2-(4-chlorophenyl)ethylcarbamic acid
CID 57014413
tert-butyl N-[2-[4-[(3-methoxyazetidin-1-yl)methyl]phenyl]ethyl]carbamate
CID 91506773
N-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethyl]acetamide
CID 142872622
molecular hydrogen;2-phenylethylcarbamic acid
CID 145072858
1-[(4-ethylphenyl)methyl]pyrrolidine-3,4-diol
CID 106672342
2-[7-[(4-cyanophenyl)methyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethylcarbamic acid
CID 67096737
4-[(4-methylphenyl)methyl]-N-(2-phenylethyl)piperazine-1-carboxamide
CID 113107023
2-[4-[(1-methylpiperidine-4-carbonyl)amino]phenyl]ethylcarbamic acid
CID 166791824
2-[4-(2-pyrrolidin-1-ylethylcarbamoyl)phenyl]ethylcarbamic acid
CID 166746759
2-(4-cyanophenyl)ethylcarbamic acid
CID 67243316
2-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]phenyl]ethylcarbamic acid
CID 166791857

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid?
The IUPAC name of 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid (CID 67217636) is 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid is O=C(O)NCCc1ccc(CN2CC(O)C(O)C2)cc1.
What is the InChIKey of 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid?
The InChIKey is BUOMSILMFSMHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c17-12-8-16(9-13(12)18)7-11-3-1-10(2-4-11)5-6-15-14(19)20/h1-4,12-13,15,17-18H,5-9H2,(H,19,20).
What are the key properties of 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid?
2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid has a molecular weight of 280.32 g/mol, XLogP of 0.03, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]phenyl]ethylcarbamic acid is sourced from PubChem (CID 67217636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).