trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid

C14H23NO6 — CID 138978076

IUPACtrans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO6/c1-13(2,3)20-11(18)15(9-7-8(9)10(16)17)12(19)21-14(4,5)6/h8-9H,7H2,1-6H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyCKAYJUJMIZFFNP-RKDXNWHRSA-N
MW301.34 g/mol
LogP2.63
Rot. Bonds2

About trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid (PubChem CID 138978076) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid
PubChem CID138978076
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Nametrans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO6/c1-13(2,3)20-11(18)15(9-7-8(9)10(16)17)12(19)21-14(4,5)6/h8-9H,7H2,1-6H3,(H,16,17)/t8-,9-/m1/s1
InChIKeyCKAYJUJMIZFFNP-RKDXNWHRSA-N
XLogP2.63
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid (CID 138978076) is trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)[C@@H]1C[C@H]1C(=O)O.
What is the InChIKey of trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid?
The InChIKey is CKAYJUJMIZFFNP-RKDXNWHRSA-N. The full InChI is InChI=1S/C14H23NO6/c1-13(2,3)20-11(18)15(9-7-8(9)10(16)17)12(19)21-14(4,5)6/h8-9H,7H2,1-6H3,(H,16,17)/t8-,9-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 138978076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).