tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

C17H29NO5 — CID 164726182

IUPACtert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@@H](NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C17H29NO5/c1-16(2,3)22-14(20)10-12(19)9-13(11-7-8-11)18-15(21)23-17(4,5)6/h11,13H,7-10H2,1-6H3,(H,18,21)/t13-/m1/s1
InChIKeyMZKKMHWFTFLIKU-CYBMUJFWSA-N
MW327.42 g/mol
LogP2.98
Rot. Bonds6

About tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate

tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (PubChem CID 164726182) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.

Molecular Properties

Compound Nametert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
PubChem CID164726182
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Nametert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@@H](NC(=O)OC(C)(C)C)C1CC1
InChIInChI=1S/C17H29NO5/c1-16(2,3)22-14(20)10-12(19)9-13(11-7-8-11)18-15(21)23-17(4,5)6/h11,13H,7-10H2,1-6H3,(H,18,21)/t13-/m1/s1
InChIKeyMZKKMHWFTFLIKU-CYBMUJFWSA-N
XLogP2.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-cyclopropyl-3-oxopentyl)carbamate
CID 165465125
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
(4R)-4-cyclopropyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 169118256
tert-butyl N-[(1S)-1-cyclopentyl-2-hydroxyethyl]carbamate
CID 91195138
methyl 2-[4-[2-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexyl]acetate
CID 142441432
methyl (3R)-3-(8-azabicyclo[3.2.1]octan-3-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 70270511
tert-butyl N-(1-cyclohexyl-3-hydroxypropyl)carbamate
CID 24729723
tert-butyl N-[1-cyclopropyl-2-[(2,6-dimethylcyclohexyl)amino]ethyl]carbamate
CID 107243980
tert-butyl N-[1-cyclopropyl-2-[(4-hydroxycyclohexyl)amino]ethyl]carbamate
CID 107243978
tert-butyl 4-cyclohexyl-4-(methoxycarbonylamino)butanoate
CID 163923259
tert-butyl N-[1-cyclopropyl-2-(thian-4-ylamino)ethyl]carbamate
CID 103872279
tert-butyl N-[(1R)-3-chloro-1-cyclopropyl-2-hydroxypropyl]carbamate
CID 118216477

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The IUPAC name of tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate (CID 164726182) is tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate.
What is the SMILES notation for tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The canonical SMILES for tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is CC(C)(C)OC(=O)CC(=O)C[C@@H](NC(=O)OC(C)(C)C)C1CC1.
What is the InChIKey of tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
The InChIKey is MZKKMHWFTFLIKU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H29NO5/c1-16(2,3)22-14(20)10-12(19)9-13(11-7-8-11)18-15(21)23-17(4,5)6/h11,13H,7-10H2,1-6H3,(H,18,21)/t13-/m1/s1.
What are the key properties of tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate?
tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate has a molecular weight of 327.42 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-5-cyclopropyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopentanoate is sourced from PubChem (CID 164726182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).