(4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

C19H23FN4O2 — CID 11462488

IUPAC(4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@@H](CNc3ncccn3)[C@@H](F)C2)cc1
InChIInChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m0/s1
InChIKeyRECBFDWSXWAXHY-IRXDYDNUSA-N
MW358.42 g/mol
LogP3.19
Rot. Bonds5

About (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate

(4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (PubChem CID 11462488) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
PubChem CID11462488
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name(4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate
SMILESCc1ccc(COC(=O)N2CC[C@@H](CNc3ncccn3)[C@@H](F)C2)cc1
InChIInChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m0/s1
InChIKeyRECBFDWSXWAXHY-IRXDYDNUSA-N
XLogP3.19
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate (CID 11462488) is (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is Cc1ccc(COC(=O)N2CC[C@@H](CNc3ncccn3)[C@@H](F)C2)cc1.
What is the InChIKey of (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
The InChIKey is RECBFDWSXWAXHY-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H23FN4O2/c1-14-3-5-15(6-4-14)13-26-19(25)24-10-7-16(17(20)12-24)11-23-18-21-8-2-9-22-18/h2-6,8-9,16-17H,7,10-13H2,1H3,(H,21,22,23)/t16-,17-/m0/s1.
What are the key properties of (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate?
(4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl (3R,4S)-3-fluoro-4-[(pyrimidin-2-ylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 11462488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).