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

C16H28N2O5 — CID 131730314

IUPACethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate
SMILESC=CCO[C@@H]1CN(C(=O)OCC)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-6-10-22-13-11-18(15(20)21-7-2)9-8-12(13)17-14(19)23-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3,(H,17,19)/t12-,13+/m0/s1
InChIKeySWJROQCKMJUQMI-QWHCGFSZSA-N
MW328.41 g/mol
LogP2.31
Rot. Bonds5

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

ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate (PubChem CID 131730314) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate
PubChem CID131730314
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nameethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate
SMILESC=CCO[C@@H]1CN(C(=O)OCC)CC[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-6-10-22-13-11-18(15(20)21-7-2)9-8-12(13)17-14(19)23-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3,(H,17,19)/t12-,13+/m0/s1
InChIKeySWJROQCKMJUQMI-QWHCGFSZSA-N
XLogP2.31
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(prop-2-enoxycarbonylamino)piperidine-1-carboxylate
CID 57804502
Ethyl (3S,4R)-4-[(tert-butoxycarbonyl)amino}-3-(prop-2-en-1-yloxy)piperidine-1-carboxylate
CID 58074870
Ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-propoxypiperidine-1-carboxylate
CID 58074903
Ethyl (3S,4R)-4-amino-3-(prop-2-en-1-yloxy)piperidine-1-carboxylate
CID 58075108
(3S,4R)-4-(ethylamino)-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 66707676
(3S,4R)-2-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 66707713
(3S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 68515536
(3S,4R)-4-amino-3-prop-2-enoxypiperidine-1-carboxylic acid
CID 68517247
Ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate
CID 76687453
Tert-butyl 3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502782
tert-butyl (3R)-3-(prop-2-enoxycarbonylamino)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502890
2-[4-[(2-Methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidin-1-yl]ethyl formate
CID 175253343

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate?
The IUPAC name of ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate (CID 131730314) is ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate is C=CCO[C@@H]1CN(C(=O)OCC)CC[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate?
The InChIKey is SWJROQCKMJUQMI-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-6-10-22-13-11-18(15(20)21-7-2)9-8-12(13)17-14(19)23-16(3,4)5/h6,12-13H,1,7-11H2,2-5H3,(H,17,19)/t12-,13+/m0/s1.
What are the key properties of ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate?
ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-prop-2-enoxypiperidine-1-carboxylate is sourced from PubChem (CID 131730314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).