1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C21H29FN2O3 — CID 139515811

IUPAC1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CNC3CC3)(COc3ccccc3F)CC2)CC1
InChIInChI=1S/C21H29FN2O3/c22-17-3-1-2-4-18(17)27-15-20(13-23-16-5-6-16)9-11-24(12-10-20)14-21(7-8-21)19(25)26/h1-4,16,23H,5-15H2,(H,25,26)
InChIKeyKCTCGZRUVPEXHV-UHFFFAOYSA-N
MW376.47 g/mol
LogP2.90
Rot. Bonds9

About 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 139515811) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID139515811
Molecular FormulaC21H29FN2O3
Molecular Weight376.47 g/mol
Exact Mass376.22
IUPAC Name1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CNC3CC3)(COc3ccccc3F)CC2)CC1
InChIInChI=1S/C21H29FN2O3/c22-17-3-1-2-4-18(17)27-15-20(13-23-16-5-6-16)9-11-24(12-10-20)14-21(7-8-21)19(25)26/h1-4,16,23H,5-15H2,(H,25,26)
InChIKeyKCTCGZRUVPEXHV-UHFFFAOYSA-N
XLogP2.90
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.47
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

1-[[4-[(cyclopropylamino)methyl]-4-(phenylmethoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 139515845
1-[[4-[(4-cyano-2-fluorophenoxy)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 118290784
benzene;1-[[4-[(3-cyanophenoxy)methyl]-4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 144903301
1-[[4-[(5-fluoro-2-pyridinyl)oxymethyl]-4-[[[(1R,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 144903339
1-[[4-[(cyclopropylamino)methyl]-4-[(6-methoxy-3-pyridinyl)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 139515915
benzyl 1-[[4-[(cyclopropylamino)methyl]-4-(methoxymethyl)piperidin-1-yl]methyl]cyclobutane-1-carboxylate
CID 145259527
1-[2-(2-fluorophenoxy)ethyl]cyclopentane-1-carboxylic acid
CID 82087901
tert-butyl 1-[[4-[[[2,2-difluoro-2-[(1R,2S)-2-phenylcyclopropyl]acetyl]-fluoroamino]methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylate
CID 141462950
1-[[1-(bromomethyl)cyclopropyl]methoxy]-2-fluorobenzene
CID 65008684
1-[2-(2-fluorophenoxy)ethyl]-3-propylpyrrolidine-3-carboxylic acid
CID 63152563
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-(2-fluorophenoxy)acetamide
CID 8590108
1-fluoro-2-[[1-(phenoxymethyl)cyclopropyl]methoxy]benzene
CID 174681914

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 139515811) is 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CCC(CNC3CC3)(COc3ccccc3F)CC2)CC1.
What is the InChIKey of 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is KCTCGZRUVPEXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3/c22-17-3-1-2-4-18(17)27-15-20(13-23-16-5-6-16)9-11-24(12-10-20)14-21(7-8-21)19(25)26/h1-4,16,23H,5-15H2,(H,25,26).
What are the key properties of 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 376.47 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(cyclopropylamino)methyl]-4-[(2-fluorophenoxy)methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 139515811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).