2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid

C23H31N3O3 — CID 67245663

IUPAC2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cn2)C1
InChIInChI=1S/C23H31N3O3/c27-21(28)9-15-2-1-5-26(14-15)20-4-3-19(13-24-20)22(29)25-23-10-16-6-17(11-23)8-18(7-16)12-23/h3-4,13,15-18H,1-2,5-12,14H2,(H,25,29)(H,27,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyFLIPCDXQSSQHMS-SCUMNGBJSA-N
MW397.52 g/mol
LogP3.47
Rot. Bonds5

About 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 67245663) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID67245663
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Name2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cn2)C1
InChIInChI=1S/C23H31N3O3/c27-21(28)9-15-2-1-5-26(14-15)20-4-3-19(13-24-20)22(29)25-23-10-16-6-17(11-23)8-18(7-16)12-23/h3-4,13,15-18H,1-2,5-12,14H2,(H,25,29)(H,27,28)/t15-,16?,17?,18?,23?/m0/s1
InChIKeyFLIPCDXQSSQHMS-SCUMNGBJSA-N
XLogP3.47
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[3-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 107227673
methyl 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-6-ethylsulfanyl-2-pyridinyl]piperidin-3-yl]acetate
CID 163689106
6-[3-(2-hydroxyethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 78999071
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-cyclopropyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830696
2-[1-(5-carbamoyl-2-pyridinyl)piperidin-4-yl]acetic acid
CID 79608982
N-(1-adamantyl)-2-piperidin-1-ylpyridine-4-carboxamide
CID 84573912
1-[5-(prop-2-enylcarbamoyl)-2-pyridinyl]piperidine-3-carboxylic acid
CID 120964835
6-[3-[(oxane-4-carbonylamino)methyl]piperidin-1-yl]pyridine-3-carboxylic acid
CID 131945133
2-(1-pyrimidin-2-ylpiperidin-3-yl)acetic acid
CID 62690962
2-[(3S)-1-[5-[[5-(difluoromethoxy)-2-adamantyl]carbamoyl]-6-propoxy-2-pyridinyl]piperidin-3-yl]acetic acid
CID 59830734
2-[(3R)-1-[6-cyclohexylsulfanyl-5-[(5-hydroxy-2-adamantyl)carbamoyl]-2-pyridinyl]piperidin-3-yl]acetic acid
CID 87317527
2-[(3S)-1-[5-(2-adamantylcarbamoyl)-6-butyl-2-pyridinyl]piperidin-3-yl]acetic acid
CID 24946111

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 67245663) is 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC34CC5CC(CC(C5)C3)C4)cn2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is FLIPCDXQSSQHMS-SCUMNGBJSA-N. The full InChI is InChI=1S/C23H31N3O3/c27-21(28)9-15-2-1-5-26(14-15)20-4-3-19(13-24-20)22(29)25-23-10-16-6-17(11-23)8-18(7-16)12-23/h3-4,13,15-18H,1-2,5-12,14H2,(H,25,29)(H,27,28)/t15-,16?,17?,18?,23?/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 397.52 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(1-adamantylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 67245663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).