ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate

C18H28N2O7 — CID 59146587

IUPACethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate
SMILESC=CCOC(=O)N[C@@H]1CC(C(=O)OCC)=C[C@H](O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O7/c1-6-8-26-16(23)19-12-9-11(15(22)25-7-2)10-13(21)14(12)20-17(24)27-18(3,4)5/h6,10,12-14,21H,1,7-9H2,2-5H3,(H,19,23)(H,20,24)/t12-,13+,14+/m1/s1
InChIKeyQDVOLLVNSZJZNI-RDBSUJKOSA-N
MW384.43 g/mol
LogP1.41
Rot. Bonds6

About ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate

ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate (PubChem CID 59146587) has the molecular formula C18H28N2O7 and a molecular weight of 384.43 g/mol. Its IUPAC name is ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate
PubChem CID59146587
Molecular FormulaC18H28N2O7
Molecular Weight384.43 g/mol
Exact Mass384.19
IUPAC Nameethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate
SMILESC=CCOC(=O)N[C@@H]1CC(C(=O)OCC)=C[C@H](O)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C18H28N2O7/c1-6-8-26-16(23)19-12-9-11(15(22)25-7-2)10-13(21)14(12)20-17(24)27-18(3,4)5/h6,10,12-14,21H,1,7-9H2,2-5H3,(H,19,23)(H,20,24)/t12-,13+,14+/m1/s1
InChIKeyQDVOLLVNSZJZNI-RDBSUJKOSA-N
XLogP1.41
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4S,5S)-3-azido-4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 102472694
ethyl (3S,4R,5S)-4-acetamido-5-amino-3-hydroxycyclohexene-1-carboxylate
CID 175674417
benzyl N-[(1S,5R,6R)-3-cyano-5-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohex-3-en-1-yl]carbamate
CID 156597190
ethyl (3R,4R,5S)-4-acetamido-3-[(3S)-3-(2-methoxyethoxy)piperidin-1-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexene-1-carboxylate
CID 134335654
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002
ethyl (3S,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
CID 101471036
methyl (3S,4S)-3-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentene-1-carboxylate
CID 146177845
ethyl (1S,2R,4R,5S)-4,5-dihydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 102420535
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
prop-2-enyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamate
CID 102027973
ethyl (1R,4S,5R,6R)-5-acetyloxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxabicyclo[4.1.0]hept-2-ene-3-carboxylate
CID 11302268

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate?
The IUPAC name of ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate (CID 59146587) is ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate is C=CCOC(=O)N[C@@H]1CC(C(=O)OCC)=C[C@H](O)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate?
The InChIKey is QDVOLLVNSZJZNI-RDBSUJKOSA-N. The full InChI is InChI=1S/C18H28N2O7/c1-6-8-26-16(23)19-12-9-11(15(22)25-7-2)10-13(21)14(12)20-17(24)27-18(3,4)5/h6,10,12-14,21H,1,7-9H2,2-5H3,(H,19,23)(H,20,24)/t12-,13+,14+/m1/s1.
What are the key properties of ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate?
ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate has a molecular weight of 384.43 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S,5R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(prop-2-enoxycarbonylamino)cyclohexene-1-carboxylate is sourced from PubChem (CID 59146587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).