(3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid

C18H33FN4O2 — CID 175504992

IUPAC(3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1CC1CCN(CC2(F)CCNCC2)CC1
InChIInChI=1S/C18H33FN4O2/c1-15-12-23(17(24)25)11-10-22(15)13-16-2-8-21(9-3-16)14-18(19)4-6-20-7-5-18/h15-16,20H,2-14H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyPOSQAHARZSMQBP-HNNXBMFYSA-N
MW356.49 g/mol
LogP1.47
Rot. Bonds4

About (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175504992) has the molecular formula C18H33FN4O2 and a molecular weight of 356.49 g/mol. Its IUPAC name is (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID175504992
Molecular FormulaC18H33FN4O2
Molecular Weight356.49 g/mol
Exact Mass356.26
IUPAC Name(3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1CC1CCN(CC2(F)CCNCC2)CC1
InChIInChI=1S/C18H33FN4O2/c1-15-12-23(17(24)25)11-10-22(15)13-16-2-8-21(9-3-16)14-18(19)4-6-20-7-5-18/h15-16,20H,2-14H2,1H3,(H,24,25)/t15-/m0/s1
InChIKeyPOSQAHARZSMQBP-HNNXBMFYSA-N
XLogP1.47
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid with MolForge

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Related Compounds

1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-ol
CID 156720343
tert-butyl (3S)-3-methyl-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 177302136
3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
CID 174236619
(3R)-3-(difluoromethyl)-4-(oxan-4-ylmethyl)piperazine-1-carboxylic acid
CID 174172869
(3S)-4-(3-hydroxypropyl)-3-methylpiperazine-1-carboxylic acid
CID 68807533
2-[(3R)-4-(cyclobutylmethyl)-3-methylpiperazin-1-yl]acetic acid
CID 166175457
methyl 4-[[1-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-2-methylindol-3-yl]methyl]benzoate;hydrochloride
CID 118211910
2-methyl-1-[4-[(2-methyl-4-propylpiperazin-1-yl)methyl]piperidin-1-yl]propan-1-one
CID 177355504
2,4-dimethyl-1-(piperidin-4-ylmethyl)piperazine;2-methylpropane
CID 165137195
2-cyclopentyl-1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]ethanone
CID 71784724
2-cyclohexyl-1-[4-[(2,4-dimethylpiperazin-1-yl)methyl]piperidin-1-yl]ethanone
CID 71784735
3-(piperazin-1-ylmethyl)piperidine-1-carboxylic acid
CID 68707014

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid (CID 175504992) is (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1CC1CCN(CC2(F)CCNCC2)CC1.
What is the InChIKey of (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is POSQAHARZSMQBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H33FN4O2/c1-15-12-23(17(24)25)11-10-22(15)13-16-2-8-21(9-3-16)14-18(19)4-6-20-7-5-18/h15-16,20H,2-14H2,1H3,(H,24,25)/t15-/m0/s1.
What are the key properties of (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 356.49 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[1-[(4-fluoropiperidin-4-yl)methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175504992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).