benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate

C24H35N3O5 — CID 68818466

IUPACbenzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H35N3O5/c1-18-16-26(22(29)31-17-19-8-6-5-7-9-19)14-15-27(18)21(28)20-10-12-25(13-11-20)23(30)32-24(2,3)4/h5-9,18,20H,10-17H2,1-4H3/t18-/m0/s1
InChIKeyOSTWEQQGQNQAJW-SFHVURJKSA-N
MW445.56 g/mol
LogP3.50
Rot. Bonds3

About benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate

benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate (PubChem CID 68818466) has the molecular formula C24H35N3O5 and a molecular weight of 445.56 g/mol. Its IUPAC name is benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
PubChem CID68818466
Molecular FormulaC24H35N3O5
Molecular Weight445.56 g/mol
Exact Mass445.26
IUPAC Namebenzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H35N3O5/c1-18-16-26(22(29)31-17-19-8-6-5-7-9-19)14-15-27(18)21(28)20-10-12-25(13-11-20)23(30)32-24(2,3)4/h5-9,18,20H,10-17H2,1-4H3/t18-/m0/s1
InChIKeyOSTWEQQGQNQAJW-SFHVURJKSA-N
XLogP3.50
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.56
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(1-phenylmethoxycarbonylpyrrolidine-3-carbonyl)-1,4-diazepane-1-carboxylate
CID 54491210
1-O-benzyl 4-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 86686409
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]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852
benzyl 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]piperidine-1-carboxylate
CID 76614972
benzyl 4-[1,3-dihydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propan-2-yl]piperidine-1-carboxylate
CID 177118557
2-O-benzyl 1-O,4-O-ditert-butyl piperazine-1,2,4-tricarboxylate
CID 118427975
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylmethoxycarbonylpiperazin-2-yl]acetic acid
CID 77424988
tert-butyl (3R,5R)-3,5-dimethyl-4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxycyclobutyl]piperazine-1-carboxylate
CID 166496473
tert-butyl (2S)-2,6-dimethyl-4-[(3R)-1-phenylmethoxycarbonylpyrrolidin-3-yl]piperazine-1-carboxylate
CID 175593373

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate (CID 68818466) is benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate is C[C@H]1CN(C(=O)OCc2ccccc2)CCN1C(=O)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
The InChIKey is OSTWEQQGQNQAJW-SFHVURJKSA-N. The full InChI is InChI=1S/C24H35N3O5/c1-18-16-26(22(29)31-17-19-8-6-5-7-9-19)14-15-27(18)21(28)20-10-12-25(13-11-20)23(30)32-24(2,3)4/h5-9,18,20H,10-17H2,1-4H3/t18-/m0/s1.
What are the key properties of benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate?
benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate has a molecular weight of 445.56 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 68818466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).