tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate

C23H32N4O3 — CID 171498916

IUPACtert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(OCc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C23H32N4O3/c1-22(2,3)30-21(28)26-19-11-12-27(16-23(19,4)5)20-24-13-18(14-25-20)29-15-17-9-7-6-8-10-17/h6-10,13-14,19H,11-12,15-16H2,1-5H3,(H,26,28)
InChIKeyLBSHVBBGBNNOME-UHFFFAOYSA-N
MW412.53 g/mol
LogP4.19
Rot. Bonds5

About tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate

tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate (PubChem CID 171498916) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate
PubChem CID171498916
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Nametert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncc(OCc3ccccc3)cn2)CC1(C)C
InChIInChI=1S/C23H32N4O3/c1-22(2,3)30-21(28)26-19-11-12-27(16-23(19,4)5)20-24-13-18(14-25-20)29-15-17-9-7-6-8-10-17/h6-10,13-14,19H,11-12,15-16H2,1-5H3,(H,26,28)
InChIKeyLBSHVBBGBNNOME-UHFFFAOYSA-N
XLogP4.19
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 123710983
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl 4-[(5-phenylmethoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 171082980
benzyl (2S)-1-tert-butyl-2-carbamoyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-2-carboxylate
CID 57259596
lithium 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-phenylmethoxy-2-pyridinyl)acetate
CID 153367842
tert-butyl N-[(1S,2R)-2-(4-phenylmethoxyphenyl)cyclopropyl]carbamate
CID 101043563
tert-butyl N-[(2S,6S)-1-benzyl-2,6-dimethylpiperidin-4-yl]carbamate
CID 92998286
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802
tert-butyl N-[1-[(2-bromo-4-phenylmethoxyphenyl)methyl]pyrrolidin-3-yl]carbamate
CID 172647907
tert-butyl N-[(2S,3R)-1-benzyl-2-methylpiperidin-3-yl]carbamate
CID 95242120

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate (CID 171498916) is tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncc(OCc3ccccc3)cn2)CC1(C)C.
What is the InChIKey of tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate?
The InChIKey is LBSHVBBGBNNOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O3/c1-22(2,3)30-21(28)26-19-11-12-27(16-23(19,4)5)20-24-13-18(14-25-20)29-15-17-9-7-6-8-10-17/h6-10,13-14,19H,11-12,15-16H2,1-5H3,(H,26,28).
What are the key properties of tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate?
tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate has a molecular weight of 412.53 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 171498916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).