tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate

C21H30N2O4 — CID 144620597

IUPACtert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate
SMILESC/C=C(\C)C(=O)c1ccccc1NC(O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O4/c1-6-14(2)18(24)15-10-7-8-11-16(15)22-19(25)17-12-9-13-23(17)20(26)27-21(3,4)5/h6-8,10-11,17,19,22,25H,9,12-13H2,1-5H3/b14-6+/t17-,19?/m1/s1
InChIKeyDPMTXMSJZSHINC-QEJMNVJJSA-N
MW374.48 g/mol
LogP3.97
Rot. Bonds5

About tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate (PubChem CID 144620597) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate
PubChem CID144620597
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Nametert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate
SMILESC/C=C(\C)C(=O)c1ccccc1NC(O)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C21H30N2O4/c1-6-14(2)18(24)15-10-7-8-11-16(15)22-19(25)17-12-9-13-23(17)20(26)27-21(3,4)5/h6-8,10-11,17,19,22,25H,9,12-13H2,1-5H3/b14-6+/t17-,19?/m1/s1
InChIKeyDPMTXMSJZSHINC-QEJMNVJJSA-N
XLogP3.97
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate
CID 53496142
tert-butyl 2-[2-(2-methylanilino)propyl]pyrrolidine-1-carboxylate
CID 103723577
tert-butyl (2S)-2-[hydroxy-(prop-2-enoylamino)methyl]pyrrolidine-1-carboxylate
CID 15382350
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate
CID 68998686
tert-butyl (2R)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566963
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
CID 168867691

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate (CID 144620597) is tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate is C/C=C(\C)C(=O)c1ccccc1NC(O)[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is DPMTXMSJZSHINC-QEJMNVJJSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-6-14(2)18(24)15-10-7-8-11-16(15)22-19(25)17-12-9-13-23(17)20(26)27-21(3,4)5/h6-8,10-11,17,19,22,25H,9,12-13H2,1-5H3/b14-6+/t17-,19?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[hydroxy-[2-[(E)-2-methylbut-2-enoyl]anilino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 144620597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).