ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate

C9H14N2O3 — CID 58719626

IUPACethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
SMILES[C-]#[N+]C(N)[C@H]1[C@@H](CO)[C@@H]1C(=O)OCC
InChIInChI=1S/C9H14N2O3/c1-3-14-9(13)7-5(4-12)6(7)8(10)11-2/h5-8,12H,3-4,10H2,1H3/t5-,6+,7+,8?/m1/s1
InChIKeyNZLGLKBAFIYIIU-JXMHAVLCSA-N
MW198.22 g/mol
LogP-0.39
Rot. Bonds4

About ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate

ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate (PubChem CID 58719626) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
PubChem CID58719626
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
SMILES[C-]#[N+]C(N)[C@H]1[C@@H](CO)[C@@H]1C(=O)OCC
InChIInChI=1S/C9H14N2O3/c1-3-14-9(13)7-5(4-12)6(7)8(10)11-2/h5-8,12H,3-4,10H2,1H3/t5-,6+,7+,8?/m1/s1
InChIKeyNZLGLKBAFIYIIU-JXMHAVLCSA-N
XLogP-0.39
TPSA76.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

trans-diethyl (1R,2R)-3-(hydroxymethyl)cyclopropane-1,2-dicarboxylate
CID 102308215
cis-ethyl (1R,3R)-2-[2-ethoxy-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoethyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate
CID 57245527
(2S)-2-[(1S,2R,3R)-2-ethoxycarbonyl-3-(hydroxymethyl)cyclopropyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 18343189
diethyl 3,4-dimethylcyclobutane-1,2-dicarboxylate
CID 121013896
cis-ethyl (2R,3S)-2,3-bis(bromomethyl)cyclopropane-1-carboxylate
CID 11822694
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
cis-diethyl (1R,2S)-3-[(dimethylamino)methyl]cyclopropane-1,2-dicarboxylate
CID 71480426
ethyl (1R,2R,3R)-2-(2-hydroxyethyl)-3-prop-2-enylcyclopropane-1-carboxylate
CID 101147143
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate?
The IUPAC name of ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate (CID 58719626) is ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate is [C-]#[N+]C(N)[C@H]1[C@@H](CO)[C@@H]1C(=O)OCC.
What is the InChIKey of ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate?
The InChIKey is NZLGLKBAFIYIIU-JXMHAVLCSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-14-9(13)7-5(4-12)6(7)8(10)11-2/h5-8,12H,3-4,10H2,1H3/t5-,6+,7+,8?/m1/s1.
What are the key properties of ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate?
ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate has a molecular weight of 198.22 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2S,3R)-2-[amino(isocyano)methyl]-3-(hydroxymethyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 58719626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).