tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate

C20H28BrNO5 — CID 23651214

IUPACtert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)CCO[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C20H28BrNO5/c1-18(2,3)26-16(23)20(22-17(24)27-19(4,5)6)10-11-25-15(20)13-8-7-9-14(21)12-13/h7-9,12,15H,10-11H2,1-6H3,(H,22,24)/t15-,20+/m1/s1
InChIKeyPKCRAAYGURLMKC-QRWLVFNGSA-N
MW442.35 g/mol
LogP4.52
Rot. Bonds3

About tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate

tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate (PubChem CID 23651214) has the molecular formula C20H28BrNO5 and a molecular weight of 442.35 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate
PubChem CID23651214
Molecular FormulaC20H28BrNO5
Molecular Weight442.35 g/mol
Exact Mass441.12
IUPAC Nametert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)CCO[C@@H]1c1cccc(Br)c1
InChIInChI=1S/C20H28BrNO5/c1-18(2,3)26-16(23)20(22-17(24)27-19(4,5)6)10-11-25-15(20)13-8-7-9-14(21)12-13/h7-9,12,15H,10-11H2,1-6H3,(H,22,24)/t15-,20+/m1/s1
InChIKeyPKCRAAYGURLMKC-QRWLVFNGSA-N
XLogP4.52
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.35
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-naphthalen-2-yloxolane-3-carboxylate
CID 23651060
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-morpholin-4-ylphenyl)oxolane-3-carboxylate
CID 23651507
methyl (2R)-2-[[(2R,3S)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-methylbutanoate
CID 42645188
methyl (2S)-2-[[(2S,3R)-2-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carbonyl]amino]-3-phenylpropanoate
CID 23651055
tert-butyl N-[(3S,4R)-4-(3-bromophenyl)pyrrolidin-3-yl]carbamate
CID 57366582
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 93047912
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
tert-butyl N-[1-(3-bromophenyl)-3,3-dimethoxycyclobutyl]carbamate
CID 118996733
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
CID 164606961

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate (CID 23651214) is tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate is CC(C)(C)OC(=O)N[C@@]1(C(=O)OC(C)(C)C)CCO[C@@H]1c1cccc(Br)c1.
What is the InChIKey of tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate?
The InChIKey is PKCRAAYGURLMKC-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H28BrNO5/c1-18(2,3)26-16(23)20(22-17(24)27-19(4,5)6)10-11-25-15(20)13-8-7-9-14(21)12-13/h7-9,12,15H,10-11H2,1-6H3,(H,22,24)/t15-,20+/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate?
tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate has a molecular weight of 442.35 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-(3-bromophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxolane-3-carboxylate is sourced from PubChem (CID 23651214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).