tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate

C19H30NO6PS — CID 25034451

IUPACtert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate
SMILESCCOP(=O)(OCC)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccsc2)CCCC1=O
InChIInChI=1S/C19H30NO6PS/c1-6-24-27(23,25-7-2)19(11-8-9-15(19)21)16(14-10-12-28-13-14)20-17(22)26-18(3,4)5/h10,12-13,16H,6-9,11H2,1-5H3,(H,20,22)/t16-,19-/m1/s1
InChIKeyVBMBKYYOXFZGEL-VQIMIIECSA-N
MW431.49 g/mol
LogP5.07
Rot. Bonds8

About tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate

tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate (PubChem CID 25034451) has the molecular formula C19H30NO6PS and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate
PubChem CID25034451
Molecular FormulaC19H30NO6PS
Molecular Weight431.49 g/mol
Exact Mass431.15
IUPAC Nametert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate
SMILESCCOP(=O)(OCC)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccsc2)CCCC1=O
InChIInChI=1S/C19H30NO6PS/c1-6-24-27(23,25-7-2)19(11-8-9-15(19)21)16(14-10-12-28-13-14)20-17(22)26-18(3,4)5/h10,12-13,16H,6-9,11H2,1-5H3,(H,20,22)/t16-,19-/m1/s1
InChIKeyVBMBKYYOXFZGEL-VQIMIIECSA-N
XLogP5.07
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate?
The IUPAC name of tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate (CID 25034451) is tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate is CCOP(=O)(OCC)[C@]1([C@H](NC(=O)OC(C)(C)C)c2ccsc2)CCCC1=O.
What is the InChIKey of tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate?
The InChIKey is VBMBKYYOXFZGEL-VQIMIIECSA-N. The full InChI is InChI=1S/C19H30NO6PS/c1-6-24-27(23,25-7-2)19(11-8-9-15(19)21)16(14-10-12-28-13-14)20-17(22)26-18(3,4)5/h10,12-13,16H,6-9,11H2,1-5H3,(H,20,22)/t16-,19-/m1/s1.
What are the key properties of tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate?
tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate has a molecular weight of 431.49 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(R)-[(1S)-1-diethoxyphosphoryl-2-oxocyclopentyl]-thiophen-3-ylmethyl]carbamate is sourced from PubChem (CID 25034451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).