ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

C22H32N2O6 — CID 57416166

IUPACethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N2O6/c1-5-28-19(25)16-11-12-17(18(13-16)24-21(27)30-22(2,3)4)23-20(26)29-14-15-9-7-6-8-10-15/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,26)(H,24,27)/t16-,17-,18+/m0/s1
InChIKeyRDLVGFZRIZTRQM-OKZBNKHCSA-N
MW420.51 g/mol
LogP3.54
Rot. Bonds6

About ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate

ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (PubChem CID 57416166) has the molecular formula C22H32N2O6 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
PubChem CID57416166
Molecular FormulaC22H32N2O6
Molecular Weight420.51 g/mol
Exact Mass420.23
IUPAC Nameethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H32N2O6/c1-5-28-19(25)16-11-12-17(18(13-16)24-21(27)30-22(2,3)4)23-20(26)29-14-15-9-7-6-8-10-15/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,26)(H,24,27)/t16-,17-,18+/m0/s1
InChIKeyRDLVGFZRIZTRQM-OKZBNKHCSA-N
XLogP3.54
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate (CID 57416166) is ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is CCOC(=O)[C@H]1CC[C@H](NC(=O)OCc2ccccc2)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
The InChIKey is RDLVGFZRIZTRQM-OKZBNKHCSA-N. The full InChI is InChI=1S/C22H32N2O6/c1-5-28-19(25)16-11-12-17(18(13-16)24-21(27)30-22(2,3)4)23-20(26)29-14-15-9-7-6-8-10-15/h6-10,16-18H,5,11-14H2,1-4H3,(H,23,26)(H,24,27)/t16-,17-,18+/m0/s1.
What are the key properties of ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate?
ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 57416166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).