(1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate

C21H33N5O5S — CID 130310329

IUPAC(1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC[C@H](NS(C)(=O)=O)[C@@H]2COC2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C21H33N5O5S/c1-21(8-9-21)31-20(27)26-12-3-5-17(24-32(2,28)29)18(26)15-30-16-6-13-25(14-7-16)19-22-10-4-11-23-19/h4,10-11,16-18,24H,3,5-9,12-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyTXRQRJLDSMMLKT-ROUUACIJSA-N
MW467.59 g/mol
LogP1.53
Rot. Bonds7

About (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate

(1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310329) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310329
Molecular FormulaC21H33N5O5S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC Name(1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC[C@H](NS(C)(=O)=O)[C@@H]2COC2CCN(c3ncccn3)CC2)CC1
InChIInChI=1S/C21H33N5O5S/c1-21(8-9-21)31-20(27)26-12-3-5-17(24-32(2,28)29)18(26)15-30-16-6-13-25(14-7-16)19-22-10-4-11-23-19/h4,10-11,16-18,24H,3,5-9,12-15H2,1-2H3/t17-,18-/m0/s1
InChIKeyTXRQRJLDSMMLKT-ROUUACIJSA-N
XLogP1.53
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310329) is (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC[C@H](NS(C)(=O)=O)[C@@H]2COC2CCN(c3ncccn3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is TXRQRJLDSMMLKT-ROUUACIJSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-21(8-9-21)31-20(27)26-12-3-5-17(24-32(2,28)29)18(26)15-30-16-6-13-25(14-7-16)19-22-10-4-11-23-19/h4,10-11,16-18,24H,3,5-9,12-15H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 467.59 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).