tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C20H27ClFN3O5 — CID 118636416

IUPACtert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)/C=C/c1ccnc(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClFN3O5/c1-19(2,3)29-17(27)13(25-18(28)30-20(4,5)6)11-24-14(26)8-7-12-9-10-23-16(21)15(12)22/h7-10,13H,11H2,1-6H3,(H,24,26)(H,25,28)/b8-7+
InChIKeySQEDWBFGZZGPDB-BQYQJAHWSA-N
MW443.90 g/mol
LogP3.24
Rot. Bonds6

About tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 118636416) has the molecular formula C20H27ClFN3O5 and a molecular weight of 443.90 g/mol. Its IUPAC name is tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
PubChem CID118636416
Molecular FormulaC20H27ClFN3O5
Molecular Weight443.90 g/mol
Exact Mass443.16
IUPAC Nametert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
SMILESCC(C)(C)OC(=O)NC(CNC(=O)/C=C/c1ccnc(Cl)c1F)C(=O)OC(C)(C)C
InChIInChI=1S/C20H27ClFN3O5/c1-19(2,3)29-17(27)13(25-18(28)30-20(4,5)6)11-24-14(26)8-7-12-9-10-23-16(21)15(12)22/h7-10,13H,11H2,1-6H3,(H,24,26)(H,25,28)/b8-7+
InChIKeySQEDWBFGZZGPDB-BQYQJAHWSA-N
XLogP3.24
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.90
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (2S)-3-[[(E)-3-(3-chloro-2-fluorophenyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 118636415
tert-butyl N-[3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enyl]carbamate
CID 169468572
tert-butyl 3-(4-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 67279196
tert-butyl 3-formamido-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 167116055
ethyl 4-(2-chloro-3-fluoro-4-pyridinyl)but-3-enoate
CID 170797201
3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 163143488
(2S)-3-(2-chloro-3-pyridinyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 121233378
tert-butyl (2S)-4-(2-aminopyrimidin-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 102115121
(2R)-2,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 18631841
tert-butyl (2S)-4-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 170558282
tert-butyl N-[1-[(2-chloro-3-methyl-4-pyridinyl)oxy]propan-2-yl]carbamate
CID 167472228
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(6-pyridin-2-yl-1,2,4,5-tetrazin-3-yl)propanoate
CID 177203996

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The IUPAC name of tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 118636416) is tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.
What is the SMILES notation for tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The canonical SMILES for tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is CC(C)(C)OC(=O)NC(CNC(=O)/C=C/c1ccnc(Cl)c1F)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
The InChIKey is SQEDWBFGZZGPDB-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H27ClFN3O5/c1-19(2,3)29-17(27)13(25-18(28)30-20(4,5)6)11-24-14(26)8-7-12-9-10-23-16(21)15(12)22/h7-10,13H,11H2,1-6H3,(H,24,26)(H,25,28)/b8-7+.
What are the key properties of tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?
tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 443.90 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(E)-3-(2-chloro-3-fluoro-4-pyridinyl)prop-2-enoyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 118636416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).