[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid

C13H17FN2O2 — CID 67217583

IUPAC[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(CN2CCCC2)ccc1F
InChIInChI=1S/C13H17FN2O2/c14-12-4-3-10(9-16-5-1-2-6-16)7-11(12)8-15-13(17)18/h3-4,7,15H,1-2,5-6,8-9H2,(H,17,18)
InChIKeyPQUQUMXEKZDXJW-UHFFFAOYSA-N
MW252.29 g/mol
LogP2.19
Rot. Bonds4

About [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid

[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid (PubChem CID 67217583) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid.

Molecular Properties

Compound Name[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid
PubChem CID67217583
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid
SMILESO=C(O)NCc1cc(CN2CCCC2)ccc1F
InChIInChI=1S/C13H17FN2O2/c14-12-4-3-10(9-16-5-1-2-6-16)7-11(12)8-15-13(17)18/h3-4,7,15H,1-2,5-6,8-9H2,(H,17,18)
InChIKeyPQUQUMXEKZDXJW-UHFFFAOYSA-N
XLogP2.19
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2,5-difluorophenyl)methylcarbamic acid
CID 21076562
2-fluoro-5-(pyrrolidin-1-ylmethyl)phenol
CID 117221584
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CID 8533201
2-[4-[(3,4-difluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 65061399
2-[1-[(3-chloro-4-fluorophenyl)methyl]piperidin-4-yl]ethylcarbamic acid
CID 68847048
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
(3S)-1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid
CID 24904719
1-[(2-fluorophenyl)methyl]-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917779
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8810729
1-[(4-fluoro-3-methylphenyl)methyl]piperidine-3-carboxylic acid;hydrochloride
CID 45075015
5-bromo-2-fluoro-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]benzamide
CID 8545995
[4-fluoro-3-(piperidin-1-ylmethyl)phenyl]methanamine
CID 18071220

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid?
The IUPAC name of [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid (CID 67217583) is [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid.
What is the SMILES notation for [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid?
The canonical SMILES for [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid is O=C(O)NCc1cc(CN2CCCC2)ccc1F.
What is the InChIKey of [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid?
The InChIKey is PQUQUMXEKZDXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-12-4-3-10(9-16-5-1-2-6-16)7-11(12)8-15-13(17)18/h3-4,7,15H,1-2,5-6,8-9H2,(H,17,18).
What are the key properties of [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid?
[2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid has a molecular weight of 252.29 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(pyrrolidin-1-ylmethyl)phenyl]methylcarbamic acid is sourced from PubChem (CID 67217583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).