ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate

C18H23NO5 — CID 15974561

IUPACethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate
SMILESCCOC(=O)[C@@H](O)C1CCCC/C1=N\C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-2-23-17(21)16(20)14-10-6-7-11-15(14)19-18(22)24-12-13-8-4-3-5-9-13/h3-5,8-9,14,16,20H,2,6-7,10-12H2,1H3/b19-15+/t14?,16-/m0/s1
InChIKeyMNVBVRAZJOEUKS-NWTCITEKSA-N
MW333.38 g/mol
LogP2.88
Rot. Bonds5

About ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate

ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate (PubChem CID 15974561) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate.

Molecular Properties

Compound Nameethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate
PubChem CID15974561
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Nameethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate
SMILESCCOC(=O)[C@@H](O)C1CCCC/C1=N\C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO5/c1-2-23-17(21)16(20)14-10-6-7-11-15(14)19-18(22)24-12-13-8-4-3-5-9-13/h3-5,8-9,14,16,20H,2,6-7,10-12H2,1H3/b19-15+/t14?,16-/m0/s1
InChIKeyMNVBVRAZJOEUKS-NWTCITEKSA-N
XLogP2.88
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-2-hydroxy-2-[(2Z)-2-phenylmethoxycarbonyliminocyclohexyl]acetate
CID 11267606
ethyl 2-(2-oxocyclopentyl)-2-(phenylmethoxycarbonylamino)acetate
CID 162397266
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
ethyl (2R)-2-hydroxy-2-[(2S)-1-[(2S,3S)-3-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]acetate
CID 15021070
ethyl (4Z)-2-hydroxy-4-phenyl-4-phenylmethoxycarbonyliminobutanoate
CID 58839402
diethyl 2-[(2R)-2-(3-oxo-3-phenylmethoxypropyl)pyrrolidin-1-yl]propanedioate
CID 58375775
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
benzyl 2-(1-hydroxybutyl)pyrrolidine-1-carboxylate
CID 56976616
ethyl (2R)-2-hydroxy-2-[(1R)-2-methylcyclohex-2-en-1-yl]acetate
CID 101358283
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
benzyl 4-(1-ethoxy-1,4-dioxopentan-2-yl)piperidine-1-carboxylate
CID 67438602

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate?
The IUPAC name of ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate (CID 15974561) is ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate.
What is the SMILES notation for ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate?
The canonical SMILES for ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate is CCOC(=O)[C@@H](O)C1CCCC/C1=N\C(=O)OCc1ccccc1.
What is the InChIKey of ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate?
The InChIKey is MNVBVRAZJOEUKS-NWTCITEKSA-N. The full InChI is InChI=1S/C18H23NO5/c1-2-23-17(21)16(20)14-10-6-7-11-15(14)19-18(22)24-12-13-8-4-3-5-9-13/h3-5,8-9,14,16,20H,2,6-7,10-12H2,1H3/b19-15+/t14?,16-/m0/s1.
What are the key properties of ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate?
ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate has a molecular weight of 333.38 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-hydroxy-2-[(2E)-2-phenylmethoxycarbonyliminocyclohexyl]acetate is sourced from PubChem (CID 15974561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).