tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate

C20H30N2O3 — CID 165080207

IUPACtert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
SMILESCC(=O)NCc1ccc([C@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N2O3/c1-14-6-11-18(22(13-14)19(24)25-20(3,4)5)17-9-7-16(8-10-17)12-21-15(2)23/h7-10,14,18H,6,11-13H2,1-5H3,(H,21,23)/t14-,18+/m0/s1
InChIKeyXZVRXCOAJROVQR-KBXCAEBGSA-N
MW346.47 g/mol
LogP4.03
Rot. Bonds3

About tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate

tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate (PubChem CID 165080207) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
PubChem CID165080207
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate
SMILESCC(=O)NCc1ccc([C@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H30N2O3/c1-14-6-11-18(22(13-14)19(24)25-20(3,4)5)17-9-7-16(8-10-17)12-21-15(2)23/h7-10,14,18H,6,11-13H2,1-5H3,(H,21,23)/t14-,18+/m0/s1
InChIKeyXZVRXCOAJROVQR-KBXCAEBGSA-N
XLogP4.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R,5S)-5-methyl-2-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 169114013
tert-butyl 5-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperidine-1-carboxylate
CID 169114063
tert-butyl (2S)-2-(3-hydroxyphenyl)-5-methylpiperidine-1-carboxylate
CID 175470996
tert-butyl (5S)-2-(4-bromo-3-chlorophenyl)-5-methylpiperidine-1-carboxylate
CID 164750810
tert-butyl (2S,5R)-5-methyl-2-(1H-pyrazol-4-yl)piperidine-1-carboxylate
CID 164752520
tert-butyl 3-[4-(acetamidomethyl)phenoxy]pyrrolidine-1-carboxylate
CID 123728468
tert-butyl (2S)-2-(1H-indazol-5-yl)-5-methylpiperidine-1-carboxylate
CID 175471046
tert-butyl (2S,5R)-5-methyl-2-[4-[1-(oxan-2-yl)pyrazol-4-yl]phenyl]piperidine-1-carboxylate
CID 164753790
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2R,5S)-5-methyl-2-[4-(9-methyl-2,9-diazaspiro[5.5]undecan-2-yl)phenyl]piperidine-1-carboxylate
CID 164753842
tert-butyl 2-[3-[2-(dimethylamino)ethyl]-1-benzothiophen-5-yl]-5-methylpiperidine-1-carboxylate
CID 164751225
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate (CID 165080207) is tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate is CC(=O)NCc1ccc([C@H]2CC[C@H](C)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate?
The InChIKey is XZVRXCOAJROVQR-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-14-6-11-18(22(13-14)19(24)25-20(3,4)5)17-9-7-16(8-10-17)12-21-15(2)23/h7-10,14,18H,6,11-13H2,1-5H3,(H,21,23)/t14-,18+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate?
tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-2-[4-(acetamidomethyl)phenyl]-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 165080207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).