tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate

C21H30N2O6 — CID 73084885

IUPACtert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O6/c1-21(2,3)29-20(26)23-12-10-16(11-13-23)17(18(24)27-4)22-19(25)28-14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3,(H,22,25)
InChIKeyQJKSSNRWMGBWPY-UHFFFAOYSA-N
MW406.48 g/mol
LogP3.10
Rot. Bonds5

About tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate (PubChem CID 73084885) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
PubChem CID73084885
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Nametert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
SMILESCOC(=O)C(NC(=O)OCc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H30N2O6/c1-21(2,3)29-20(26)23-12-10-16(11-13-23)17(18(24)27-4)22-19(25)28-14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3,(H,22,25)
InChIKeyQJKSSNRWMGBWPY-UHFFFAOYSA-N
XLogP3.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
tert-butyl 4-[[[(2S)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]amino]methyl]piperidine-1-carboxylate
CID 54293223
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
4-O-benzyl 1-O-methyl (2R)-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]butanedioate
CID 58474180
methyl (2S)-2-(4,4-difluorocyclohexyl)-2-(phenylmethoxycarbonylamino)acetate
CID 59450007
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
CID 50999089
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 25417523
2-(benzylamino)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]acetic acid
CID 134231640
methyl 2-(1-acetylazetidin-3-yl)-2-(phenylmethoxycarbonylamino)acetate
CID 90299544
tert-butyl 4-[2-(phenylmethoxycarbonylamino)ethylamino]piperidine-1-carboxylate
CID 18971591
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate (CID 73084885) is tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate is COC(=O)C(NC(=O)OCc1ccccc1)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate?
The InChIKey is QJKSSNRWMGBWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-21(2,3)29-20(26)23-12-10-16(11-13-23)17(18(24)27-4)22-19(25)28-14-15-8-6-5-7-9-15/h5-9,16-17H,10-14H2,1-4H3,(H,22,25).
What are the key properties of tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 73084885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).