thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate

C19H21N3O5S — CID 59369722

IUPACthiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)N2CCC[C@H]2C(=O)NO)cc1)OCc1cccs1
InChIInChI=1S/C19H21N3O5S/c23-17(21-26)16-4-1-9-22(16)18(24)14-7-5-13(6-8-14)11-20-19(25)27-12-15-3-2-10-28-15/h2-3,5-8,10,16,26H,1,4,9,11-12H2,(H,20,25)(H,21,23)/t16-/m0/s1
InChIKeyMLXDZUYNLFNPLH-INIZCTEOSA-N
MW403.46 g/mol
LogP2.28
Rot. Bonds6

About thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate

thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate (PubChem CID 59369722) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namethiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate
PubChem CID59369722
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Namethiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(C(=O)N2CCC[C@H]2C(=O)NO)cc1)OCc1cccs1
InChIInChI=1S/C19H21N3O5S/c23-17(21-26)16-4-1-9-22(16)18(24)14-7-5-13(6-8-14)11-20-19(25)27-12-15-3-2-10-28-15/h2-3,5-8,10,16,26H,1,4,9,11-12H2,(H,20,25)(H,21,23)/t16-/m0/s1
InChIKeyMLXDZUYNLFNPLH-INIZCTEOSA-N
XLogP2.28
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate?
The IUPAC name of thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate (CID 59369722) is thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate.
What is the SMILES notation for thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate?
The canonical SMILES for thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate is O=C(NCc1ccc(C(=O)N2CCC[C@H]2C(=O)NO)cc1)OCc1cccs1.
What is the InChIKey of thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate?
The InChIKey is MLXDZUYNLFNPLH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-17(21-26)16-4-1-9-22(16)18(24)14-7-5-13(6-8-14)11-20-19(25)27-12-15-3-2-10-28-15/h2-3,5-8,10,16,26H,1,4,9,11-12H2,(H,20,25)(H,21,23)/t16-/m0/s1.
What are the key properties of thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate?
thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate has a molecular weight of 403.46 g/mol, XLogP of 2.28, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl N-[[4-[(2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carbonyl]phenyl]methyl]carbamate is sourced from PubChem (CID 59369722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).