ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate

C22H35NO6 — CID 162414547

IUPACethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate
SMILESC=C[C@@H]1C[C@H](C=C)[C@H](C(=O)OCC)[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO6/c1-10-14-13-15(11-2)17(16(14)18(24)27-12-3)23(19(25)28-21(4,5)6)20(26)29-22(7,8)9/h10-11,14-17H,1-2,12-13H2,3-9H3/t14-,15+,16-,17-/m0/s1
InChIKeyWAZDCXMSBJEUGU-YVSFHVDLSA-N
MW409.52 g/mol
LogP4.71
Rot. Bonds5

About ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate

ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate (PubChem CID 162414547) has the molecular formula C22H35NO6 and a molecular weight of 409.52 g/mol. Its IUPAC name is ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate
PubChem CID162414547
Molecular FormulaC22H35NO6
Molecular Weight409.52 g/mol
Exact Mass409.25
IUPAC Nameethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate
SMILESC=C[C@@H]1C[C@H](C=C)[C@H](C(=O)OCC)[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C22H35NO6/c1-10-14-13-15(11-2)17(16(14)18(24)27-12-3)23(19(25)28-21(4,5)6)20(26)29-22(7,8)9/h10-11,14-17H,1-2,12-13H2,3-9H3/t14-,15+,16-,17-/m0/s1
InChIKeyWAZDCXMSBJEUGU-YVSFHVDLSA-N
XLogP4.71
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.52
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl carbamate;ethyl 2-ethenylcyclopropane-1-carboxylate
CID 143394150
ethyl (1S,2R,3R,5S)-2-amino-5-ethenyl-3-[(E)-3-methoxy-3-oxoprop-1-enyl]cyclopentane-1-carboxylate
CID 132573847
ethyl 3-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]propanoate
CID 11265362
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-ethenylpyrrolidine-1,3-dicarboxylate
CID 146382617
ethyl 4-[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexane-1-carboxylate
CID 135076172
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
tert-butyl 2-ethenylcyclopropane-1-carboxylate
CID 14140138
tert-butyl N-but-3-enoyl-N-prop-2-enylcarbamate
CID 51050847
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate?
The IUPAC name of ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate (CID 162414547) is ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate is C=C[C@@H]1C[C@H](C=C)[C@H](C(=O)OCC)[C@H]1N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate?
The InChIKey is WAZDCXMSBJEUGU-YVSFHVDLSA-N. The full InChI is InChI=1S/C22H35NO6/c1-10-14-13-15(11-2)17(16(14)18(24)27-12-3)23(19(25)28-21(4,5)6)20(26)29-22(7,8)9/h10-11,14-17H,1-2,12-13H2,3-9H3/t14-,15+,16-,17-/m0/s1.
What are the key properties of ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate?
ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate has a molecular weight of 409.52 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,3S,5R)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,5-bis(ethenyl)cyclopentane-1-carboxylate is sourced from PubChem (CID 162414547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).