tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate

C22H32N2O6 — CID 50999089

IUPACtert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
SMILESCOC(=O)C(CC1CCCN(C(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(27)24-12-8-11-17(14-24)13-18(19(25)28-4)23-20(26)29-15-16-9-6-5-7-10-16/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,23,26)
InChIKeyBRROATQELOFYBR-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.49
Rot. Bonds6

About tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate

tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate (PubChem CID 50999089) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
PubChem CID50999089
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nametert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate
SMILESCOC(=O)C(CC1CCCN(C(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H32N2O6/c1-22(2,3)30-21(27)24-12-8-11-17(14-24)13-18(19(25)28-4)23-20(26)29-15-16-9-6-5-7-10-16/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,23,26)
InChIKeyBRROATQELOFYBR-UHFFFAOYSA-N
XLogP3.49
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.49
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 3-[4-dimethoxyphosphoryl-3-oxo-2-(phenylmethoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 87114113
tert-butyl (3S)-3-(2-oxo-2-phenylmethoxyethyl)piperidine-1-carboxylate
CID 171613468
benzyl 4-[[(2S)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-hydroxyazepane-1-carboxylate
CID 54099227
tert-butyl 4-(phenylmethoxycarbonylaminomethyl)azepane-1-carboxylate
CID 137424963
tert-butyl 4-[2-methoxy-2-oxo-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 73084885
(2S)-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-(phenylmethoxycarbonylamino)acetic acid
CID 93077885
benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
5-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 67469833
tert-butyl 4-[[(2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]piperidine-1-carboxylate
CID 23624856
tert-butyl 4-[(1R)-1-(phenylmethoxycarbonylamino)ethyl]piperidine-1-carboxylate
CID 154652435
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylpiperidin-4-yl)propanoic acid
CID 45073913

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate (CID 50999089) is tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate is COC(=O)C(CC1CCCN(C(=O)OC(C)(C)C)C1)NC(=O)OCc1ccccc1.
What is the InChIKey of tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate?
The InChIKey is BRROATQELOFYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-22(2,3)30-21(27)24-12-8-11-17(14-24)13-18(19(25)28-4)23-20(26)29-15-16-9-6-5-7-10-16/h5-7,9-10,17-18H,8,11-15H2,1-4H3,(H,23,26).
What are the key properties of tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate?
tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 50999089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).