tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate

C16H27NO6 — CID 102167651

IUPACtert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)NCC[C@@]1(C(=O)OC(C)(C)C)CCOC1=O
InChIInChI=1S/C16H27NO6/c1-14(2,3)22-12(19)16(8-10-21-11(16)18)7-9-17-13(20)23-15(4,5)6/h7-10H2,1-6H3,(H,17,20)/t16-/m1/s1
InChIKeyMWHZVZDUEKWLMS-MRXNPFEDSA-N
MW329.39 g/mol
LogP2.18
Rot. Bonds4

About tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate

tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate (PubChem CID 102167651) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
PubChem CID102167651
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Nametert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)NCC[C@@]1(C(=O)OC(C)(C)C)CCOC1=O
InChIInChI=1S/C16H27NO6/c1-14(2,3)22-12(19)16(8-10-21-11(16)18)7-9-17-13(20)23-15(4,5)6/h7-10H2,1-6H3,(H,17,20)/t16-/m1/s1
InChIKeyMWHZVZDUEKWLMS-MRXNPFEDSA-N
XLogP2.18
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 134942640
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tert-butyl N-[2-[1-(propan-2-ylamino)cyclopropyl]ethyl]carbamate
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methyl 3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pyrrolidine-3-carboxylate
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CID 146152334
tert-butyl N-[2-[1-(2-methyl-3-oxobutyl)cyclopropyl]ethyl]carbamate
CID 166763247
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CID 105467938
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
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1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]cyclopropane-1-carboxylic acid
CID 154533814
tert-butyl N-[[3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]diaziridin-3-yl]methyl]carbamate
CID 172546743
tert-butyl N-[2-[[1-(hydroxymethyl)cyclopropyl]methylamino]ethyl]carbamate
CID 115671394

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate (CID 102167651) is tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate is CC(C)(C)OC(=O)NCC[C@@]1(C(=O)OC(C)(C)C)CCOC1=O.
What is the InChIKey of tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
The InChIKey is MWHZVZDUEKWLMS-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H27NO6/c1-14(2,3)22-12(19)16(8-10-21-11(16)18)7-9-17-13(20)23-15(4,5)6/h7-10H2,1-6H3,(H,17,20)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate has a molecular weight of 329.39 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 102167651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).