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

C20H31N5O5S — CID 130310332

IUPACcyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)OC2CC2)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31N5O5S/c1-31(27,28)23-17-4-2-11-25(20(26)30-16-5-6-16)18(17)14-29-15-7-12-24(13-8-15)19-21-9-3-10-22-19/h3,9-10,15-18,23H,2,4-8,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyVDBYJXPFOPFPRH-ROUUACIJSA-N
MW453.57 g/mol
LogP1.14
Rot. Bonds7

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

cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (PubChem CID 130310332) has the molecular formula C20H31N5O5S and a molecular weight of 453.57 g/mol. Its IUPAC name is cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
PubChem CID130310332
Molecular FormulaC20H31N5O5S
Molecular Weight453.57 g/mol
Exact Mass453.20
IUPAC Namecyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate
SMILESCS(=O)(=O)N[C@H]1CCCN(C(=O)OC2CC2)[C@H]1COC1CCN(c2ncccn2)CC1
InChIInChI=1S/C20H31N5O5S/c1-31(27,28)23-17-4-2-11-25(20(26)30-16-5-6-16)18(17)14-29-15-7-12-24(13-8-15)19-21-9-3-10-22-19/h3,9-10,15-18,23H,2,4-8,11-14H2,1H3/t17-,18-/m0/s1
InChIKeyVDBYJXPFOPFPRH-ROUUACIJSA-N
XLogP1.14
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.57
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The IUPAC name of cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate (CID 130310332) is cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is CS(=O)(=O)N[C@H]1CCCN(C(=O)OC2CC2)[C@H]1COC1CCN(c2ncccn2)CC1.
What is the InChIKey of cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
The InChIKey is VDBYJXPFOPFPRH-ROUUACIJSA-N. The full InChI is InChI=1S/C20H31N5O5S/c1-31(27,28)23-17-4-2-11-25(20(26)30-16-5-6-16)18(17)14-29-15-7-12-24(13-8-15)19-21-9-3-10-22-19/h3,9-10,15-18,23H,2,4-8,11-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate?
cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate has a molecular weight of 453.57 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl (2R,3S)-3-(methanesulfonamido)-2-[(1-pyrimidin-2-ylpiperidin-4-yl)oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 130310332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).