trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

C9H15NO4 — CID 25324159

IUPACtrans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-6-4-5(6)7(11)12/h5-6H,4H2,1-3H3,(H,10,13)(H,11,12)/t5-,6-/m0/s1
InChIKeyNOZMNADEEKQWGO-WDSKDSINSA-N
MW201.22 g/mol
LogP0.98
Rot. Bonds2

About trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (PubChem CID 25324159) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
PubChem CID25324159
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nametrans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-6-4-5(6)7(11)12/h5-6H,4H2,1-3H3,(H,10,13)(H,11,12)/t5-,6-/m0/s1
InChIKeyNOZMNADEEKQWGO-WDSKDSINSA-N
XLogP0.98
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid (CID 25324159) is trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
The InChIKey is NOZMNADEEKQWGO-WDSKDSINSA-N. The full InChI is InChI=1S/C9H15NO4/c1-9(2,3)14-8(13)10-6-4-5(6)7(11)12/h5-6H,4H2,1-3H3,(H,10,13)(H,11,12)/t5-,6-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid has a molecular weight of 201.22 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 25324159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).