trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C13H23NO4 — CID 134965873

IUPACtrans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)17-10(15)8-7-9(8)14-11(16)18-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,16)/t8-,9-/m1/s1
InChIKeyVAYVSDNALIXVKJ-RKDXNWHRSA-N
MW257.33 g/mol
LogP2.24
Rot. Bonds2

About trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 134965873) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID134965873
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametrans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-12(2,3)17-10(15)8-7-9(8)14-11(16)18-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,16)/t8-,9-/m1/s1
InChIKeyVAYVSDNALIXVKJ-RKDXNWHRSA-N
XLogP2.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(1R,2R)-2-(((tert-butoxy)carbonyl)amino)cyclopropane-1-carboxylic acid
CID 16228793
2-{[(Tert-butoxy)carbonyl]amino}cyclopropane-1-carboxylic acid
CID 18540068
tert-Butyl (S)-3-(Boc-amino)-4-iodobutanoate
CID 86222841
tert-butyl (3R)-3-(((tert-butoxy)carbonyl)amino)-4-iodobutanoate
CID 87557209
rac-(1R,2S)-2-((tert-butoxycarbonyl)amino)cyclopropanecarboxylic acid
CID 91800895
(1S,2S)-2-(((tert-butoxy)carbonyl)amino)cyclopropane-1-carboxylic acid
CID 25324159
methyl (2S,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100957174
methyl (2R,3S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101069968
Methyl (S)-3-Boc-aminobutyrate
CID 11218213
Methyl (R)-N-Boc-3-aminobutyrate
CID 11458612
Ethyl 3-(((1,1-dimethylethoxy)carbonyl)amino)butanoate
CID 22406406
cis-Cyclopropanecarboxylic acid, 2-[[(1,1-dimethylethoxy)carbonyl]amino]-, methyl ester
CID 91663882

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 134965873) is trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is CC(C)(C)OC(=O)N[C@@H]1C[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is VAYVSDNALIXVKJ-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H23NO4/c1-12(2,3)17-10(15)8-7-9(8)14-11(16)18-13(4,5)6/h8-9H,7H2,1-6H3,(H,14,16)/t8-,9-/m1/s1.
What are the key properties of trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 134965873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).