butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate

C21H28N2O6S — CID 175802956

IUPACbutyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCSC(C=C(NC(=O)OCc2ccccc2)C(=O)OC)C1
InChIInChI=1S/C21H28N2O6S/c1-3-4-11-28-21(26)23-10-12-30-17(14-23)13-18(19(24)27-2)22-20(25)29-15-16-8-6-5-7-9-16/h5-9,13,17H,3-4,10-12,14-15H2,1-2H3,(H,22,25)
InChIKeyWFJXYGAVRHRUKF-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.32
Rot. Bonds8

About butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate

butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate (PubChem CID 175802956) has the molecular formula C21H28N2O6S and a molecular weight of 436.53 g/mol. Its IUPAC name is butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate.

Molecular Properties

Compound Namebutyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate
PubChem CID175802956
Molecular FormulaC21H28N2O6S
Molecular Weight436.53 g/mol
Exact Mass436.17
IUPAC Namebutyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate
SMILESCCCCOC(=O)N1CCSC(C=C(NC(=O)OCc2ccccc2)C(=O)OC)C1
InChIInChI=1S/C21H28N2O6S/c1-3-4-11-28-21(26)23-10-12-30-17(14-23)13-18(19(24)27-2)22-20(25)29-15-16-8-6-5-7-9-16/h5-9,13,17H,3-4,10-12,14-15H2,1-2H3,(H,22,25)
InChIKeyWFJXYGAVRHRUKF-UHFFFAOYSA-N
XLogP3.32
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

butyl 2-methyl-6-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 118024658
methyl (Z)-3-(3,4-difluorocyclopentyl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 140541376
butyl 4-[2-dimethoxyphosphoryl-2-(phenylmethoxycarbonylamino)acetyl]piperazine-1-carboxylate
CID 87200286
butyl (3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 175819406
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
butyl (3S,4S)-3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
CID 70214164
benzyl 3-(2-amino-3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 170885033
butyl 3-hydroxy-4-(3-phenylpropyl)piperidine-1-carboxylate
CID 70214162
methyl 5,5-dimethyl-2-(phenylmethoxycarbonylamino)hex-2-enoate
CID 69433708
butyl 4-(phenylmethoxycarbonylamino)-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 175726804
benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
CID 124678777
benzyl (3aR,6aR)-2,2-dibutyl-3a,4,6,6a-tetrahydro-[1,3,2]dioxastannolo[4,5-c]pyrrole-5-carboxylate
CID 16686443

Frequently Asked Questions

What is the IUPAC name of butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate?
The IUPAC name of butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate (CID 175802956) is butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate.
What is the SMILES notation for butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate?
The canonical SMILES for butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate is CCCCOC(=O)N1CCSC(C=C(NC(=O)OCc2ccccc2)C(=O)OC)C1.
What is the InChIKey of butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate?
The InChIKey is WFJXYGAVRHRUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O6S/c1-3-4-11-28-21(26)23-10-12-30-17(14-23)13-18(19(24)27-2)22-20(25)29-15-16-8-6-5-7-9-16/h5-9,13,17H,3-4,10-12,14-15H2,1-2H3,(H,22,25).
What are the key properties of butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate?
butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 3.32, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[3-methoxy-3-oxo-2-(phenylmethoxycarbonylamino)prop-1-enyl]thiomorpholine-4-carboxylate is sourced from PubChem (CID 175802956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).