tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate

C24H37N3O4 — CID 175984578

IUPACtert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(CC2CCN(C(=O)OCc3ccccc3)CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O4/c1-19-16-25(14-15-27(19)23(29)31-24(2,3)4)17-20-10-12-26(13-11-20)22(28)30-18-21-8-6-5-7-9-21/h5-9,19-20H,10-18H2,1-4H3/t19-/m0/s1
InChIKeyIYNJSHQSGGZUOY-IBGZPJMESA-N
MW431.58 g/mol
LogP3.98
Rot. Bonds4

About tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate (PubChem CID 175984578) has the molecular formula C24H37N3O4 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
PubChem CID175984578
Molecular FormulaC24H37N3O4
Molecular Weight431.58 g/mol
Exact Mass431.28
IUPAC Nametert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(CC2CCN(C(=O)OCc3ccccc3)CC2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H37N3O4/c1-19-16-25(14-15-27(19)23(29)31-24(2,3)4)17-20-10-12-26(13-11-20)22(28)30-18-21-8-6-5-7-9-21/h5-9,19-20H,10-18H2,1-4H3/t19-/m0/s1
InChIKeyIYNJSHQSGGZUOY-IBGZPJMESA-N
XLogP3.98
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[1-(1-phenylmethoxycarbonylpiperidin-4-yl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 163378117
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
benzyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methyl]piperazine-1-carboxylate
CID 155677833
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
CID 68818466
benzyl 4-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperazine-1-carboxylate
CID 166066109
2-(hydroxymethyl)-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylic acid
CID 170433483
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 4-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carbonyl]piperidin-1-yl]methyl]piperidine-1-carboxylate
CID 178154212
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
1-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]azetidine-3-carboxylic acid
CID 167720546

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate (CID 175984578) is tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate is C[C@H]1CN(CC2CCN(C(=O)OCc3ccccc3)CC2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate?
The InChIKey is IYNJSHQSGGZUOY-IBGZPJMESA-N. The full InChI is InChI=1S/C24H37N3O4/c1-19-16-25(14-15-27(19)23(29)31-24(2,3)4)17-20-10-12-26(13-11-20)22(28)30-18-21-8-6-5-7-9-21/h5-9,19-20H,10-18H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 175984578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).