(3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid

C23H41FN4O4 — CID 175505013

IUPAC(3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1CC1CCN(CC2(F)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H41FN4O4/c1-18-15-28(20(29)30)14-13-27(18)16-19-5-9-25(10-6-19)17-23(24)7-11-26(12-8-23)21(31)32-22(2,3)4/h18-19H,5-17H2,1-4H3,(H,29,30)/t18-/m0/s1
InChIKeyIBVDKXURUGBYAQ-SFHVURJKSA-N
MW456.60 g/mol
LogP3.12
Rot. Bonds4

About (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid

(3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid (PubChem CID 175505013) has the molecular formula C23H41FN4O4 and a molecular weight of 456.60 g/mol. Its IUPAC name is (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid
PubChem CID175505013
Molecular FormulaC23H41FN4O4
Molecular Weight456.60 g/mol
Exact Mass456.31
IUPAC Name(3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1CC1CCN(CC2(F)CCN(C(=O)OC(C)(C)C)CC2)CC1
InChIInChI=1S/C23H41FN4O4/c1-18-15-28(20(29)30)14-13-27(18)16-19-5-9-25(10-6-19)17-23(24)7-11-26(12-8-23)21(31)32-22(2,3)4/h18-19H,5-17H2,1-4H3,(H,29,30)/t18-/m0/s1
InChIKeyIBVDKXURUGBYAQ-SFHVURJKSA-N
XLogP3.12
TPSA76.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.60
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid (CID 175505013) is (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1CC1CCN(CC2(F)CCN(C(=O)OC(C)(C)C)CC2)CC1.
What is the InChIKey of (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid?
The InChIKey is IBVDKXURUGBYAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H41FN4O4/c1-18-15-28(20(29)30)14-13-27(18)16-19-5-9-25(10-6-19)17-23(24)7-11-26(12-8-23)21(31)32-22(2,3)4/h18-19H,5-17H2,1-4H3,(H,29,30)/t18-/m0/s1.
What are the key properties of (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid?
(3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid has a molecular weight of 456.60 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[1-[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]piperidin-4-yl]methyl]-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 175505013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).